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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 7-propyl-3,4-dihydro-2H-1-benzoxepin-5-one 7-propyl-3,4-dihydro-2H-1-benzox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 7.05 -7.61 0 2 0 26 204.269 2 ↓

Analogs

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Popular Name: (4S)-4-(dimethylaminomethyl)-3,4-dihydro-2H-1-benzoxepin-5-one (4S)-4-(dimethylaminomethyl)-3,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 6.84 -37.5 1 3 1 31 220.292 2 ↓
Hi High (pH 8-9.5) 2.00 4.51 -8.41 0 3 0 30 219.284 2 ↓

Analogs

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Popular Name: (4R)-4-(dimethylaminomethyl)-3,4-dihydro-2H-1-benzoxepin-5-one (4R)-4-(dimethylaminomethyl)-3,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 6.83 -37.6 1 3 1 31 220.292 2 ↓
Hi High (pH 8-9.5) 2.00 4.52 -8.42 0 3 0 30 219.284 2 ↓

Analogs

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Popular Name: 4,4-bis(hydroxymethyl)-2,3-dihydro-1-benzoxepin-5-one 4,4-bis(hydroxymethyl)-2,3-dihyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.41 0.87 -13.25 2 4 0 67 222.24 2 ↓

Analogs

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Popular Name: 8,9-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one 8,9-difluoro-3,4-dihydro-2H-1-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 4.96 -8.48 0 2 0 26 198.168 0 ↓

Analogs

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Popular Name: (4S)-4-amino-9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one (4S)-4-amino-9-fluoro-3,4-dihydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 1.89 -7.4 2 3 0 52 195.193 0 ↓
Mid Mid (pH 6-8) 0.58 2.23 -49.72 3 3 1 54 196.201 0 ↓

Analogs

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Popular Name: (4R)-4-amino-9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one (4R)-4-amino-9-fluoro-3,4-dihydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 1.88 -9.5 2 3 0 52 195.193 0 ↓
Mid Mid (pH 6-8) 0.58 2.23 -49.71 3 3 1 54 196.201 0 ↓

Analogs

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Popular Name: (4R)-4-amino-7-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one (4R)-4-amino-7-fluoro-3,4-dihydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 1.88 -8.61 2 3 0 52 195.193 0 ↓
Mid Mid (pH 6-8) 0.60 2.21 -48.02 3 3 1 54 196.201 0 ↓

Analogs

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Popular Name: (4S)-4-amino-7-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one (4S)-4-amino-7-fluoro-3,4-dihydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 1.88 -6.51 2 3 0 52 195.193 0 ↓
Mid Mid (pH 6-8) 0.60 2.21 -48.02 3 3 1 54 196.201 0 ↓

Analogs

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Popular Name: 4,4-bis(hydroxymethyl)-7-methyl-2,3-dihydro-1-benzoxepin-5-one 4,4-bis(hydroxymethyl)-7-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.83 1.54 -13.2 2 4 0 67 236.267 2 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 7.17 -10.83 0 4 0 53 248.278 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 7.17 -10.83 0 4 0 53 248.278 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 7.08 -10.69 0 4 0 53 248.278 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 7.08 -10.66 0 4 0 53 248.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(dimethylaminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-one (4S)-4-(dimethylaminomethyl)-8-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 6.17 -39.9 1 4 1 40 250.318 3 ↓
Hi High (pH 8-9.5) 2.03 3.84 -8.75 0 4 0 39 249.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(dimethylaminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-one (4R)-4-(dimethylaminomethyl)-8-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 6.16 -40.01 1 4 1 40 250.318 3 ↓
Hi High (pH 8-9.5) 2.03 3.85 -8.8 0 4 0 39 249.31 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 6.48 -10.69 0 4 0 53 252.241 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 6.48 -10.69 0 4 0 53 252.241 3 ↓

Analogs

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Popular Name: 7-bromo-9-methyl-3,4-dihydro-2H-1-benzoxepin-5-one 7-bromo-9-methyl-3,4-dihydro-2H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 6.2 -6.98 0 2 0 26 255.111 0 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 6.98 -10.59 0 4 0 53 268.696 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 6.98 -10.61 0 4 0 53 268.696 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.94 -10.19 0 4 0 53 268.696 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.94 -10.18 0 4 0 53 268.696 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 8.44 -10.44 0 4 0 53 276.332 4 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 8.43 -10.44 0 4 0 53 276.332 4 ↓

Analogs

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Popular Name: 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one 6,8-difluoro-3,4-dihydro-2H-1-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 4.96 -7.62 0 2 0 26 198.168 0 ↓

Analogs

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Popular Name: 6-bromo-9-chloro-3,4-dihydro-2H-1-benzoxepin-5-one 6-bromo-9-chloro-3,4-dihydro-2H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 5.97 -7.16 0 2 0 26 275.529 0 ↓

Analogs

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Popular Name: 9-phenyl-3,4-dihydro-2H-1-benzoxepin-5-one 9-phenyl-3,4-dihydro-2H-1-benzox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 8.48 -8.94 0 2 0 26 238.286 1 ↓

Analogs

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Popular Name: 7-(1,1,3,3-tetramethylbutyl)-3,4-dihydro-2H-1-benzoxepin-5-one 7-(1,1,3,3-tetramethylbutyl)-3,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.97 8.88 -7.25 0 2 0 26 274.404 3 ↓

Analogs

34974984
34974984

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Popular Name: 9-tert-butyl-7-ethyl-3,4-dihydro-2H-1-benzoxepin-5-one 9-tert-butyl-7-ethyl-3,4-dihydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.40 8.78 -7.06 0 2 0 26 246.35 2 ↓

Analogs

34974984
34974984

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Popular Name: 7,9-ditert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one 7,9-ditert-butyl-3,4-dihydro-2H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.19 9.67 -6.83 0 2 0 26 274.404 2 ↓

Parameters Provided:

ring.id = 43877
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 43877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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