1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H21BrN6O — CID 57022481

IUPAC1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(Br)ccc2n2c(N3CCCCCC3)nnc2n1Cc1cccnc1
InChIInChI=1S/C21H21BrN6O/c22-16-7-8-18-17(12-16)19(29)27(14-15-6-5-9-23-13-15)21-25-24-20(28(18)21)26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2
InChIKeySLZURZQYLQDYIN-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.63
Rot. Bonds3

About 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 57022481) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID57022481
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC Name1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2cc(Br)ccc2n2c(N3CCCCCC3)nnc2n1Cc1cccnc1
InChIInChI=1S/C21H21BrN6O/c22-16-7-8-18-17(12-16)19(29)27(14-15-6-5-9-23-13-15)21-25-24-20(28(18)21)26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2
InChIKeySLZURZQYLQDYIN-UHFFFAOYSA-N
XLogP3.63
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one 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 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 57022481) is 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2cc(Br)ccc2n2c(N3CCCCCC3)nnc2n1Cc1cccnc1.
What is the InChIKey of 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SLZURZQYLQDYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c22-16-7-8-18-17(12-16)19(29)27(14-15-6-5-9-23-13-15)21-25-24-20(28(18)21)26-10-3-1-2-4-11-26/h5-9,12-13H,1-4,10-11,14H2.
What are the key properties of 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 453.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 57022481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).