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

C21H16ClN3O2 — CID 2879767

IUPAC4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C21H16ClN3O2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(12-8-15)25(26)27)24-19-4-2-1-3-18(19)23-20/h1-12,21,24H,13H2
InChIKeyPYYXCLQARLIQEP-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.93
Rot. Bonds3

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

4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 2879767) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID2879767
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3)=Nc3ccccc3N2)cc1
InChIInChI=1S/C21H16ClN3O2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(12-8-15)25(26)27)24-19-4-2-1-3-18(19)23-20/h1-12,21,24H,13H2
InChIKeyPYYXCLQARLIQEP-UHFFFAOYSA-N
XLogP5.93
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.93
H-Bond Donors ≤ 51
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 4-(4-chlorophenyl)-2-(4-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

2-(2-chlorophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 3796273
N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 3834013
3-(4-Chlorophenyl)-5-(4-nitrophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3065973
2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2879881
2-Methyl-2,4-bis(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 13223240
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
(2S)-4-(4-chlorophenyl)-7,8-dimethyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 139203268
3-Chloro-9,9-dimethyl-6-(4-nitrophenyl)-5,6,7,8,10,11-hexahydrobenzo[b][1,4]benzodiazepine
CID 302308
2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 6618395
6-(4-chlorophenyl)-4-(4-nitrophenyl)-5,6-dihydro-1H-pyrimidine-2-thione
CID 76313314
6-(4-chlorophenyl)-4-(4-nitrophenyl)-5,6-dihydro-1H-pyrimidin-2-one
CID 76316845
(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine
CID 155804956

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 2879767) is 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is O=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3)=Nc3ccccc3N2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is PYYXCLQARLIQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-16-9-5-14(6-10-16)20-13-21(15-7-11-17(12-8-15)25(26)27)24-19-4-2-1-3-18(19)23-20/h1-12,21,24H,13H2.
What are the key properties of 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 377.83 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 2879767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).