2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine

C27H19BrClN3O — CID 135531853

IUPAC2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(-c2ccc(C3=NNC(c4ccc(Br)cc4)=Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C27H19BrClN3O/c1-33-23-13-8-18(9-14-23)17-2-4-19(5-3-17)26-24-16-22(29)12-15-25(24)30-27(32-31-26)20-6-10-21(28)11-7-20/h2-16H,1H3,(H,30,32)
InChIKeyRANHBTQPXBFVNX-UHFFFAOYSA-N
MW516.83 g/mol
LogP7.21
Rot. Bonds4

About 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine

2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine (PubChem CID 135531853) has the molecular formula C27H19BrClN3O and a molecular weight of 516.83 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
PubChem CID135531853
Molecular FormulaC27H19BrClN3O
Molecular Weight516.83 g/mol
Exact Mass515.04
IUPAC Name2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(-c2ccc(C3=NNC(c4ccc(Br)cc4)=Nc4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C27H19BrClN3O/c1-33-23-13-8-18(9-14-23)17-2-4-19(5-3-17)26-24-16-22(29)12-15-25(24)30-27(32-31-26)20-6-10-21(28)11-7-20/h2-16H,1H3,(H,30,32)
InChIKeyRANHBTQPXBFVNX-UHFFFAOYSA-N
XLogP7.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-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-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine (CID 135531853) is 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine is COc1ccc(-c2ccc(C3=NNC(c4ccc(Br)cc4)=Nc4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine?
The InChIKey is RANHBTQPXBFVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClN3O/c1-33-23-13-8-18(9-14-23)17-2-4-19(5-3-17)26-24-16-22(29)12-15-25(24)30-27(32-31-26)20-6-10-21(28)11-7-20/h2-16H,1H3,(H,30,32).
What are the key properties of 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine has a molecular weight of 516.83 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135531853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).