N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C18H18N4O4 — CID 21414268

IUPACN-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCNC(=O)N1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1c1ccccc1
InChIInChI=1S/C18H18N4O4/c1-2-19-18(24)21-11-16(23)20-15-9-8-13(22(25)26)10-14(15)17(21)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,19,24)(H,20,23)
InChIKeyZMHWFEUNBOKPQV-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.67
Rot. Bonds3

About N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 21414268) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID21414268
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCCNC(=O)N1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1c1ccccc1
InChIInChI=1S/C18H18N4O4/c1-2-19-18(24)21-11-16(23)20-15-9-8-13(22(25)26)10-14(15)17(21)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,19,24)(H,20,23)
InChIKeyZMHWFEUNBOKPQV-UHFFFAOYSA-N
XLogP2.67
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide 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

(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 42066966
N-butyl-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 21414275
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7233008
3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one
CID 19423536
(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160151
(5R)-7-bromo-4-(4-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134015
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
(5S)-4-(2,2-dimethylpropanoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6935138
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756204

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 21414268) is N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CCNC(=O)N1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1c1ccccc1.
What is the InChIKey of N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is ZMHWFEUNBOKPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-19-18(24)21-11-16(23)20-15-9-8-13(22(25)26)10-14(15)17(21)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,19,24)(H,20,23).
What are the key properties of N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-nitro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 21414268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).