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

C21H16FN3O2 — CID 6618395

IUPAC2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3NC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H16FN3O2/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/h1-12,20,23H,13H2
InChIKeyRHTXSWKYUGUIPI-UHFFFAOYSA-N
MW361.38 g/mol
LogP5.41
Rot. Bonds3

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

2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 6618395) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID6618395
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3NC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H16FN3O2/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/h1-12,20,23H,13H2
InChIKeyRHTXSWKYUGUIPI-UHFFFAOYSA-N
XLogP5.41
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 55.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 6618395) is 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is O=[N+]([O-])c1ccc(C2=Nc3ccccc3NC(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is RHTXSWKYUGUIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/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/h1-12,20,23H,13H2.
What are the key properties of 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine?
2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 361.38 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 6618395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).