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

C22H22BrN5O — CID 56635490

IUPAC6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2c(N3CCCCCC3)c(Br)ccc2n2cnnc2n1Cc1ccccc1
InChIInChI=1S/C22H22BrN5O/c23-17-10-11-18-19(20(17)26-12-6-1-2-7-13-26)21(29)27(22-25-24-15-28(18)22)14-16-8-4-3-5-9-16/h3-5,8-11,15H,1-2,6-7,12-14H2
InChIKeyYZVQRMGJVBTBBO-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.24
Rot. Bonds3

About 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one

6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 56635490) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID56635490
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC Name6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2c(N3CCCCCC3)c(Br)ccc2n2cnnc2n1Cc1ccccc1
InChIInChI=1S/C22H22BrN5O/c23-17-10-11-18-19(20(17)26-12-6-1-2-7-13-26)21(29)27(22-25-24-15-28(18)22)14-16-8-4-3-5-9-16/h3-5,8-11,15H,1-2,6-7,12-14H2
InChIKeyYZVQRMGJVBTBBO-UHFFFAOYSA-N
XLogP4.24
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-benzyl-8-[2-(methylamino)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 70084485
1-benzyl-3-piperidin-1-ylquinoxalin-2-one
CID 174769757
7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609256
4-benzyl-7-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609276
12-benzyl-4-methylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,13,15-hexaene-9,1'-cyclohexane]-11-one
CID 53301980
1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid
CID 155377024
3-benzyl-2-pyrrolidin-1-ylquinazolin-4-one
CID 126457829
4-(azepan-1-yl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 56625363
1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 57022481
4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10156265
1-benzyl-6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-piperidin-1-ylquinolin-2-one
CID 59655017
4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
CID 22609275

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 56635490) is 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2c(N3CCCCCC3)c(Br)ccc2n2cnnc2n1Cc1ccccc1.
What is the InChIKey of 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YZVQRMGJVBTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c23-17-10-11-18-19(20(17)26-12-6-1-2-7-13-26)21(29)27(22-25-24-15-28(18)22)14-16-8-4-3-5-9-16/h3-5,8-11,15H,1-2,6-7,12-14H2.
What are the key properties of 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 452.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-benzyl-7-bromo-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 56635490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).