(4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H17N3O3 — CID 95934027

IUPAC(4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccn(C)c(=O)c1
InChIInChI=1S/C17H17N3O3/c1-11-9-15(21)18-13-5-3-4-6-14(13)20(11)17(23)12-7-8-19(2)16(22)10-12/h3-8,10-11H,9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyKBZCAVOBZCSHAR-NSHDSACASA-N
MW311.34 g/mol
LogP1.76
Rot. Bonds1

About (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 95934027) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID95934027
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccn(C)c(=O)c1
InChIInChI=1S/C17H17N3O3/c1-11-9-15(21)18-13-5-3-4-6-14(13)20(11)17(23)12-7-8-19(2)16(22)10-12/h3-8,10-11H,9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyKBZCAVOBZCSHAR-NSHDSACASA-N
XLogP1.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N,4-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide
CID 6934559
5-(2-fluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 44615674
N-(3,5-dimethylphenyl)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxamide
CID 2814468
(4R)-5-(2,4-difluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 6931585
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
6-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 51648692
4-methyl-5-(pyrazine-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 71943192
(4R)-4-methyl-5-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40505813
(4S)-5-[2-(4-bromophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 7560327
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
4-methyl-5-(2-naphthalen-2-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805313
5-[2-(4-fluorophenyl)sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46805072

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 95934027) is (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccn(C)c(=O)c1.
What is the InChIKey of (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is KBZCAVOBZCSHAR-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-9-15(21)18-13-5-3-4-6-14(13)20(11)17(23)12-7-8-19(2)16(22)10-12/h3-8,10-11H,9H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 311.34 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-(1-methyl-2-oxopyridine-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 95934027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).