4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine

C22H19N3O3 — CID 4909989

IUPAC4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCOc1cccc(C2=Nc3ccccc3NC(c3cccc([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C22H19N3O3/c1-28-18-9-5-7-16(13-18)22-14-21(15-6-4-8-17(12-15)25(26)27)23-19-10-2-3-11-20(19)24-22/h2-13,21,23H,14H2,1H3
InChIKeySWAONOGVGQXBJO-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.28
Rot. Bonds4

About 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine

4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 4909989) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID4909989
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCOc1cccc(C2=Nc3ccccc3NC(c3cccc([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C22H19N3O3/c1-28-18-9-5-7-16(13-18)22-14-21(15-6-4-8-17(12-15)25(26)27)23-19-10-2-3-11-20(19)24-22/h2-13,21,23H,14H2,1H3
InChIKeySWAONOGVGQXBJO-UHFFFAOYSA-N
XLogP5.28
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine 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

4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4910551
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
7-hydroxy-4-methyl-8-[2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]chromen-2-one
CID 135456417
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294
furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41300687
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
5-(3-methoxyphenyl)-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3880124
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
(2S)-4-ethoxy-2-(3-nitrophenyl)-2,3-dihydro-1H-pyridin-6-one
CID 11219202

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 4909989) is 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is COc1cccc(C2=Nc3ccccc3NC(c3cccc([N+](=O)[O-])c3)C2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is SWAONOGVGQXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-18-9-5-7-16(13-18)22-14-21(15-6-4-8-17(12-15)25(26)27)23-19-10-2-3-11-20(19)24-22/h2-13,21,23H,14H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 373.41 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 4909989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).