2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C22H18BrN3O2 — CID 135425591

IUPAC2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C22H18BrN3O2/c1-27-17-9-5-14(6-10-17)21-19-13-18(28-2)11-12-20(19)24-22(26-25-21)15-3-7-16(23)8-4-15/h3-13H,1-2H3,(H,24,26)
InChIKeyIRUGIJNQODLIAS-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.90
Rot. Bonds4

About 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425591) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425591
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C22H18BrN3O2/c1-27-17-9-5-14(6-10-17)21-19-13-18(28-2)11-12-20(19)24-22(26-25-21)15-3-7-16(23)8-4-15/h3-13H,1-2H3,(H,24,26)
InChIKeyIRUGIJNQODLIAS-UHFFFAOYSA-N
XLogP4.90
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-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

Related Compounds

7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135531853
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425605
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541
4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
CID 135465324
7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
CID 135425519
4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425646

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135425591) is 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3ccc(Br)cc3)=Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is IRUGIJNQODLIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-27-17-9-5-14(6-10-17)21-19-13-18(28-2)11-12-20(19)24-22(26-25-21)15-3-7-16(23)8-4-15/h3-13H,1-2H3,(H,24,26).
What are the key properties of 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 436.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).