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

C22H19N3O3 — CID 1358976

IUPAC(2R)-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-/m1/s1
InChIKeyLIGNOTALFDLDHE-OAQYLSRUSA-N
MW373.41 g/mol
LogP5.28
Rot. Bonds4

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

(2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 1358976) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID1358976
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(2R)-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-/m1/s1
InChIKeyLIGNOTALFDLDHE-OAQYLSRUSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 1358976) is (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2R)-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 (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is LIGNOTALFDLDHE-OAQYLSRUSA-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-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
(2R)-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 (2R)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 1358976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).