(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide

C25H21N3O2 — CID 14208286

IUPAC(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
SMILESCN1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21N3O2/c1-28-21-15-9-8-14-20(21)23(19-12-6-3-7-13-19)27-24(25(28)30)26-22(29)17-16-18-10-4-2-5-11-18/h2-17,24H,1H3,(H,26,29)/b17-16+/t24-/m0/s1
InChIKeyNUPMWKNZJMFJQO-JOPBRCQMSA-N
MW395.46 g/mol
LogP3.66
Rot. Bonds4

About (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide

(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide (PubChem CID 14208286) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
PubChem CID14208286
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
SMILESCN1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H21N3O2/c1-28-21-15-9-8-14-20(21)23(19-12-6-3-7-13-19)27-24(25(28)30)26-22(29)17-16-18-10-4-2-5-11-18/h2-17,24H,1H3,(H,26,29)/b17-16+/t24-/m0/s1
InChIKeyNUPMWKNZJMFJQO-JOPBRCQMSA-N
XLogP3.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide (CID 14208286) is (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide is CN1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
The InChIKey is NUPMWKNZJMFJQO-JOPBRCQMSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-28-21-15-9-8-14-20(21)23(19-12-6-3-7-13-19)27-24(25(28)30)26-22(29)17-16-18-10-4-2-5-11-18/h2-17,24H,1H3,(H,26,29)/b17-16+/t24-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
(E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 14208286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).