7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C25H24BrN3O — CID 135425605

IUPAC7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C25H24BrN3O/c1-25(2,3)18-9-5-17(6-10-18)24-27-22-14-11-19(26)15-21(22)23(28-29-24)16-7-12-20(30-4)13-8-16/h5-15H,1-4H3,(H,27,29)
InChIKeyNSMOEASTLADRQV-UHFFFAOYSA-N
MW462.39 g/mol
LogP6.19
Rot. Bonds3

About 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425605) has the molecular formula C25H24BrN3O and a molecular weight of 462.39 g/mol. Its IUPAC name is 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425605
Molecular FormulaC25H24BrN3O
Molecular Weight462.39 g/mol
Exact Mass461.11
IUPAC Name7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C25H24BrN3O/c1-25(2,3)18-9-5-17(6-10-18)24-27-22-14-11-19(26)15-21(22)23(28-29-24)16-7-12-20(30-4)13-8-16/h5-15H,1-4H3,(H,27,29)
InChIKeyNSMOEASTLADRQV-UHFFFAOYSA-N
XLogP6.19
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425591
4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425646
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135531853
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
CID 135425519
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560
4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408278
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135425605) is 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3ccc(C(C)(C)C)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is NSMOEASTLADRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O/c1-25(2,3)18-9-5-17(6-10-18)24-27-22-14-11-19(26)15-21(22)23(28-29-24)16-7-12-20(30-4)13-8-16/h5-15H,1-4H3,(H,27,29).
What are the key properties of 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 462.39 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).