1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C19H18N2O3 — CID 75498479

IUPAC1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCC(=O)c1ccc(C(=O)N2CC(C)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18N2O3/c1-12-11-21(17-6-4-3-5-16(17)18(23)20-12)19(24)15-9-7-14(8-10-15)13(2)22/h3-10,12H,11H2,1-2H3,(H,20,23)
InChIKeySIXCEWPDIZHGIY-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.67
Rot. Bonds2

About 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one

1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 75498479) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID75498479
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESCC(=O)c1ccc(C(=O)N2CC(C)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C19H18N2O3/c1-12-11-21(17-6-4-3-5-16(17)18(23)20-12)19(24)15-9-7-14(8-10-15)13(2)22/h3-10,12H,11H2,1-2H3,(H,20,23)
InChIKeySIXCEWPDIZHGIY-UHFFFAOYSA-N
XLogP2.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 118076604
1-(3,4-dihydro-1H-isochromene-1-carbonyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 75520138
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
1-benzoyl-3-methyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243606
1-[2-methyl-4-(naphthalene-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123485876
4-oxo-2,3-dihydroquinazoline-1-carboxamide
CID 23023743
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
3-methyl-3,4-dihydro-2H-quinoxaline-1-carboxamide;dihydrochloride
CID 173103301
(3R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 97255770
1-acetyl-2H-indol-3-one
CID 538819
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 75498479) is 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is CC(=O)c1ccc(C(=O)N2CC(C)NC(=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is SIXCEWPDIZHGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-11-21(17-6-4-3-5-16(17)18(23)20-12)19(24)15-9-7-14(8-10-15)13(2)22/h3-10,12H,11H2,1-2H3,(H,20,23).
What are the key properties of 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 322.36 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 75498479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).