3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one

C24H29FN4O — CID 991497

IUPAC3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O/c1-3-19(4-2)28-15-13-27(14-16-28)17-23-26-22-8-6-5-7-21(22)24(30)29(23)20-11-9-18(25)10-12-20/h5-12,19H,3-4,13-17H2,1-2H3
InChIKeyDQUKJAXVQOZANT-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.83
Rot. Bonds6

About 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 991497) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID991497
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O/c1-3-19(4-2)28-15-13-27(14-16-28)17-23-26-22-8-6-5-7-21(22)24(30)29(23)20-11-9-18(25)10-12-20/h5-12,19H,3-4,13-17H2,1-2H3
InChIKeyDQUKJAXVQOZANT-UHFFFAOYSA-N
XLogP3.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one (CID 991497) is 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one is CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is DQUKJAXVQOZANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-3-19(4-2)28-15-13-27(14-16-28)17-23-26-22-8-6-5-7-21(22)24(30)29(23)20-11-9-18(25)10-12-20/h5-12,19H,3-4,13-17H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 408.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(4-pentan-3-ylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 991497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).