2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

C21H15FN4O3 — CID 135425635

IUPAC2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H15FN4O3/c1-29-17-10-11-19-18(12-17)20(13-4-8-16(9-5-13)26(27)28)24-25-21(23-19)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,23,25)
InChIKeyFEHJWGQQFQHDIN-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.18
Rot. Bonds4

About 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425635) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425635
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H15FN4O3/c1-29-17-10-11-19-18(12-17)20(13-4-8-16(9-5-13)26(27)28)24-25-21(23-19)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,23,25)
InChIKeyFEHJWGQQFQHDIN-UHFFFAOYSA-N
XLogP4.18
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (CID 135425635) is 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is COc1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is FEHJWGQQFQHDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c1-29-17-10-11-19-18(12-17)20(13-4-8-16(9-5-13)26(27)28)24-25-21(23-19)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,23,25).
What are the key properties of 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 390.37 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).