1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C17H14N2O2 — CID 12570850

IUPAC1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2O2/c1-12(20)19-15-10-6-5-9-14(15)17(18-11-16(19)21)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyQHFTULLBCPJXOO-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.42
Rot. Bonds1

About 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one

1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 12570850) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID12570850
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2O2/c1-12(20)19-15-10-6-5-9-14(15)17(18-11-16(19)21)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyQHFTULLBCPJXOO-UHFFFAOYSA-N
XLogP2.42
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570848
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 21480468
1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58388830
1-[(4-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3782732
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 19432598
1-acetyl-3,4,5,6-tetrahydro-1-benzazonine-2,7-dione
CID 15650143
N-(2,3-dimethylphenyl)-2-(2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
CID 4231093
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 157349812
1-[(3-chlorophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 15993697
5-phenyl-1-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
CID 135033156

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 12570850) is 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CC(=O)N1C(=O)CN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QHFTULLBCPJXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12(20)19-15-10-6-5-9-14(15)17(18-11-16(19)21)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 278.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 12570850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).