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'}

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Related Compounds

2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135471017
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
CID 135489974
2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135398952
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425591
7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135417486
2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135470981
7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135481624
4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
CID 135465324
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519

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).