3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one

C26H25FN4O2 — CID 71802774

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one
SMILESCOc1ccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C26H25FN4O2/c1-33-24-12-11-19(17-22(24)27)18-31-25(32)21-9-5-6-10-23(21)28-26(31)30-15-13-29(14-16-30)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3
InChIKeyKDRYBLLKKMESHA-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.92
Rot. Bonds5

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one

3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one (PubChem CID 71802774) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one
PubChem CID71802774
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one
SMILESCOc1ccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)cc1F
InChIInChI=1S/C26H25FN4O2/c1-33-24-12-11-19(17-22(24)27)18-31-25(32)21-9-5-6-10-23(21)28-26(31)30-15-13-29(14-16-30)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3
InChIKeyKDRYBLLKKMESHA-UHFFFAOYSA-N
XLogP3.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one (CID 71802774) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one is COc1ccc(Cn2c(N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one?
The InChIKey is KDRYBLLKKMESHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-33-24-12-11-19(17-22(24)27)18-31-25(32)21-9-5-6-10-23(21)28-26(31)30-15-13-29(14-16-30)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one?
3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one has a molecular weight of 444.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one is sourced from PubChem (CID 71802774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).