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

C22H21BrClN5O — CID 22609423

IUPAC1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1nc2n(Cc3ccc(Cl)cc3)nc(N3CCCCCC3)n2c2ccc(Br)cc12
InChIInChI=1S/C22H21BrClN5O/c23-16-7-10-19-18(13-16)20(30)25-21-28(14-15-5-8-17(24)9-6-15)26-22(29(19)21)27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2
InChIKeyBBWOGQQIJWCLAU-UHFFFAOYSA-N
MW486.80 g/mol
LogP4.89
Rot. Bonds3

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

1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609423) has the molecular formula C22H21BrClN5O and a molecular weight of 486.80 g/mol. Its IUPAC name is 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609423
Molecular FormulaC22H21BrClN5O
Molecular Weight486.80 g/mol
Exact Mass485.06
IUPAC Name1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1nc2n(Cc3ccc(Cl)cc3)nc(N3CCCCCC3)n2c2ccc(Br)cc12
InChIInChI=1S/C22H21BrClN5O/c23-16-7-10-19-18(13-16)20(30)25-21-28(14-15-5-8-17(24)9-6-15)26-22(29(19)21)27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2
InChIKeyBBWOGQQIJWCLAU-UHFFFAOYSA-N
XLogP4.89
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.80
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-4-[(4-chlorophenyl)methyl]-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609340
1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609421
4-[(7-bromo-5-oxo-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)methyl]benzoic acid
CID 22609275
1-(azepan-1-yl)-7-bromo-4-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 57022481
7-chloro-4-methyl-1-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609387
7-bromo-4-[(E)-3-phenylprop-2-enyl]-1-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 10205071
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
5-bromo-1-[(4-chlorophenyl)methyl]-3-iodoindole
CID 102364490
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
7-amino-4-benzyl-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22609256
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
6-bromo-1-methyl-3-piperidin-1-ylquinolin-2-one
CID 135007599

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609423) is 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1nc2n(Cc3ccc(Cl)cc3)nc(N3CCCCCC3)n2c2ccc(Br)cc12.
What is the InChIKey of 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BBWOGQQIJWCLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN5O/c23-16-7-10-19-18(13-16)20(30)25-21-28(14-15-5-8-17(24)9-6-15)26-22(29(19)21)27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2.
What are the key properties of 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 486.80 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-7-bromo-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).