3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one

C31H34FN3O2 — CID 143174845

IUPAC3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
SMILESCCC(C)N1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(-c4ccc(F)cc4)cc3c2=O)C1
InChIInChI=1S/C31H34FN3O2/c1-4-21(2)34-17-7-8-22(19-34)20-35-30(26-9-5-6-10-29(26)37-3)33-28-16-13-24(18-27(28)31(35)36)23-11-14-25(32)15-12-23/h5-6,9-16,18,21-22H,4,7-8,17,19-20H2,1-3H3
InChIKeyUEOQPFAGQFZGHS-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.39
Rot. Bonds7

About 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one

3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 143174845) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
PubChem CID143174845
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
SMILESCCC(C)N1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(-c4ccc(F)cc4)cc3c2=O)C1
InChIInChI=1S/C31H34FN3O2/c1-4-21(2)34-17-7-8-22(19-34)20-35-30(26-9-5-6-10-29(26)37-3)33-28-16-13-24(18-27(28)31(35)36)23-11-14-25(32)15-12-23/h5-6,9-16,18,21-22H,4,7-8,17,19-20H2,1-3H3
InChIKeyUEOQPFAGQFZGHS-UHFFFAOYSA-N
XLogP6.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-3-propylquinazolin-4(3H)-one
CID 11502343
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-8-fluoro-3-methylquinazolin-4(3H)-one
CID 11502381
3-Methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11516386
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-3,8-dimethylquinazolin-4(3H)-one
CID 11524225
3-Benzyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11641036
3-Isopropyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11668594
3-Ethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone
CID 11689687
(S)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 23631112
6-(4-fluorophenoxy)-3-[(1-isopropylpiperidin-3-yl)methyl]-2-(2-methylphenyl)quinazolin-4(3H)-one
CID 23631385
2-(6-(3-((dimethylamino)methyl)phenyl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 24900844
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-3-methyl-8-(trifluoromethyl)quinazolin-4(3H)-one
CID 44563137
3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4(3H)-one
CID 11698007

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one (CID 143174845) is 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one is CCC(C)N1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(-c4ccc(F)cc4)cc3c2=O)C1.
What is the InChIKey of 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is UEOQPFAGQFZGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-4-21(2)34-17-7-8-22(19-34)20-35-30(26-9-5-6-10-29(26)37-3)33-28-16-13-24(18-27(28)31(35)36)23-11-14-25(32)15-12-23/h5-6,9-16,18,21-22H,4,7-8,17,19-20H2,1-3H3.
What are the key properties of 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one?
3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 499.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpiperidin-3-yl)methyl]-6-(4-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 143174845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).