2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

C20H12BrFN4O2 — CID 135398952

IUPAC2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C20H12BrFN4O2/c21-14-5-1-13(2-6-14)20-23-18-10-7-15(22)11-17(18)19(24-25-20)12-3-8-16(9-4-12)26(27)28/h1-11H,(H,23,25)
InChIKeyWWOPGLGDYOPAJP-UHFFFAOYSA-N
MW439.24 g/mol
LogP4.93
Rot. Bonds3

About 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine

2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135398952) has the molecular formula C20H12BrFN4O2 and a molecular weight of 439.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135398952
Molecular FormulaC20H12BrFN4O2
Molecular Weight439.24 g/mol
Exact Mass438.01
IUPAC Name2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
SMILESO=[N+]([O-])c1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C20H12BrFN4O2/c21-14-5-1-13(2-6-14)20-23-18-10-7-15(22)11-17(18)19(24-25-20)12-3-8-16(9-4-12)26(27)28/h1-11H,(H,23,25)
InChIKeyWWOPGLGDYOPAJP-UHFFFAOYSA-N
XLogP4.93
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 54.93
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 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine (CID 135398952) is 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is O=[N+]([O-])c1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(F)cc32)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is WWOPGLGDYOPAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN4O2/c21-14-5-1-13(2-6-14)20-23-18-10-7-15(22)11-17(18)19(24-25-20)12-3-8-16(9-4-12)26(27)28/h1-11H,(H,23,25).
What are the key properties of 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 439.24 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-fluoro-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).