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

C22H19N3O3 — CID 1358978

IUPAC(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2=Nc3ccccc3N[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C22H19N3O3/c1-28-18-12-8-16(9-13-18)22-14-21(15-6-10-17(11-7-15)25(26)27)23-19-4-2-3-5-20(19)24-22/h2-13,21,23H,14H2,1H3/t21-/m0/s1
InChIKeyLIGNOTALFDLDHE-NRFANRHFSA-N
MW373.41 g/mol
LogP5.28
Rot. Bonds4

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

(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 1358978) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID1358978
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2=Nc3ccccc3N[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C22H19N3O3/c1-28-18-12-8-16(9-13-18)22-14-21(15-6-10-17(11-7-15)25(26)27)23-19-4-2-3-5-20(19)24-22/h2-13,21,23H,14H2,1H3/t21-/m0/s1
InChIKeyLIGNOTALFDLDHE-NRFANRHFSA-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'}

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Related Compounds

(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 7164462
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4910551
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 1358978) is (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is COc1ccc(C2=Nc3ccccc3N[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is LIGNOTALFDLDHE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-18-12-8-16(9-13-18)22-14-21(15-6-10-17(11-7-15)25(26)27)23-19-4-2-3-5-20(19)24-22/h2-13,21,23H,14H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
(2S)-4-(4-methoxyphenyl)-2-(4-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 (2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 1358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).