1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H24BrN5O — CID 22609421

IUPAC1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1nc2n(C/C=C/c3ccccc3)nc(N3CCCCCC3)n2c2ccc(Br)cc12
InChIInChI=1S/C24H24BrN5O/c25-19-12-13-21-20(17-19)22(31)26-23-29(16-8-11-18-9-4-3-5-10-18)27-24(30(21)23)28-14-6-1-2-7-15-28/h3-5,8-13,17H,1-2,6-7,14-16H2/b11-8+
InChIKeyDCGQQQKVTJQZIH-DHZHZOJOSA-N
MW478.39 g/mol
LogP4.90
Rot. Bonds4

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

1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22609421) has the molecular formula C24H24BrN5O and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22609421
Molecular FormulaC24H24BrN5O
Molecular Weight478.39 g/mol
Exact Mass477.12
IUPAC Name1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1nc2n(C/C=C/c3ccccc3)nc(N3CCCCCC3)n2c2ccc(Br)cc12
InChIInChI=1S/C24H24BrN5O/c25-19-12-13-21-20(17-19)22(31)26-23-29(16-8-11-18-9-4-3-5-10-18)27-24(30(21)23)28-14-6-1-2-7-15-28/h3-5,8-13,17H,1-2,6-7,14-16H2/b11-8+
InChIKeyDCGQQQKVTJQZIH-DHZHZOJOSA-N
XLogP4.90
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22609421) is 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1nc2n(C/C=C/c3ccccc3)nc(N3CCCCCC3)n2c2ccc(Br)cc12.
What is the InChIKey of 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DCGQQQKVTJQZIH-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H24BrN5O/c25-19-12-13-21-20(17-19)22(31)26-23-29(16-8-11-18-9-4-3-5-10-18)27-24(30(21)23)28-14-6-1-2-7-15-28/h3-5,8-13,17H,1-2,6-7,14-16H2/b11-8+.
What are the key properties of 1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(azepan-1-yl)-7-bromo-3-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 478.39 g/mol, XLogP of 4.90, 4 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-[(E)-3-phenylprop-2-enyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).