1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one

C18H17FN2O2 — CID 110873908

IUPAC1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one
SMILESO=C(c1cccc(F)c1)N1CCC(=O)N(c2ccccc2)CC1
InChIInChI=1S/C18H17FN2O2/c19-15-6-4-5-14(13-15)18(23)20-10-9-17(22)21(12-11-20)16-7-2-1-3-8-16/h1-8,13H,9-12H2
InChIKeyDRXSQLOXDJPWME-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.70
Rot. Bonds2

About 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one

1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one (PubChem CID 110873908) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one
PubChem CID110873908
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one
SMILESO=C(c1cccc(F)c1)N1CCC(=O)N(c2ccccc2)CC1
InChIInChI=1S/C18H17FN2O2/c19-15-6-4-5-14(13-15)18(23)20-10-9-17(22)21(12-11-20)16-7-2-1-3-8-16/h1-8,13H,9-12H2
InChIKeyDRXSQLOXDJPWME-UHFFFAOYSA-N
XLogP2.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
1-(4-methoxybenzoyl)-4-phenyl-1,4-diazepan-5-one
CID 110873914
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
1-[1-(3-fluorobenzoyl)piperidin-4-yl]pyrrolidine-2,5-dione
CID 113083054
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347138
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157
(3,5-difluorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 4806675

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one (CID 110873908) is 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one is O=C(c1cccc(F)c1)N1CCC(=O)N(c2ccccc2)CC1.
What is the InChIKey of 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one?
The InChIKey is DRXSQLOXDJPWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c19-15-6-4-5-14(13-15)18(23)20-10-9-17(22)21(12-11-20)16-7-2-1-3-8-16/h1-8,13H,9-12H2.
What are the key properties of 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one?
1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one has a molecular weight of 312.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 110873908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).