1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine

C25H19N3O — CID 137225892

IUPAC1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccccc3)=Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H19N3O/c1-29-20-14-11-18(12-15-20)24-23-21-10-6-5-7-17(21)13-16-22(23)26-25(28-27-24)19-8-3-2-4-9-19/h2-16H,1H3,(H,26,28)
InChIKeyVWWSGHWYSGEZHO-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.28
Rot. Bonds3

About 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine

1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine (PubChem CID 137225892) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
PubChem CID137225892
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccccc3)=Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C25H19N3O/c1-29-20-14-11-18(12-15-20)24-23-21-10-6-5-7-17(21)13-16-22(23)26-25(28-27-24)19-8-3-2-4-9-19/h2-16H,1H3,(H,26,28)
InChIKeyVWWSGHWYSGEZHO-UHFFFAOYSA-N
XLogP5.28
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine
CID 137313587
5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135425612
2-(4-ethylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135470974
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
2-(4-bromophenyl)-7-methoxy-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425591
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
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135426486
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425827
2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine?
The IUPAC name of 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine (CID 137225892) is 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine is COc1ccc(C2=NNC(c3ccccc3)=Nc3ccc4ccccc4c32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine?
The InChIKey is VWWSGHWYSGEZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O/c1-29-20-14-11-18(12-15-20)24-23-21-10-6-5-7-17(21)13-16-22(23)26-25(28-27-24)19-8-3-2-4-9-19/h2-16H,1H3,(H,26,28).
What are the key properties of 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine?
1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine has a molecular weight of 377.45 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine is sourced from PubChem (CID 137225892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).