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

C32H36FN3O2 — CID 143174798

IUPAC6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCCC(CC)N1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(-c4cccc(F)c4)cc3c2=O)C1
InChIInChI=1S/C32H36FN3O2/c1-4-26(5-2)35-17-9-10-22(20-35)21-36-31(27-13-6-7-14-30(27)38-3)34-29-16-15-24(19-28(29)32(36)37)23-11-8-12-25(33)18-23/h6-8,11-16,18-19,22,26H,4-5,9-10,17,20-21H2,1-3H3
InChIKeyUNYKNAAQVQPAPX-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.78
Rot. Bonds8

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

6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one (PubChem CID 143174798) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one
PubChem CID143174798
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC Name6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one
SMILESCCC(CC)N1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(-c4cccc(F)c4)cc3c2=O)C1
InChIInChI=1S/C32H36FN3O2/c1-4-26(5-2)35-17-9-10-22(20-35)21-36-31(27-13-6-7-14-30(27)38-3)34-29-16-15-24(19-28(29)32(36)37)23-11-8-12-25(33)18-23/h6-8,11-16,18-19,22,26H,4-5,9-10,17,20-21H2,1-3H3
InChIKeyUNYKNAAQVQPAPX-UHFFFAOYSA-N
XLogP6.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(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
3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4(3H)-one
CID 11698007
2-(6-(5-((dimethylamino)methyl)-2-fluorophenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854509
2-(6-(3-((dimethylamino)methyl)phenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854759
6-[Butyl(methyl)amino]-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methoxyphenyl)quinazolin-4-one
CID 23631194
3-[(1-ethylpiperidin-3-yl)methyl]-6-methoxy-2-(2-methoxyphenyl)quinazolin-4(3H)-one
CID 23631383
(R)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 44428657
N-isopropyl-2-(2-(3-methoxyphenyl)-4-oxo-6-(3-(piperidin-1-ylmethyl)phenyl)quinazolin-3(4H)-yl)acetamide
CID 54584783

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one (CID 143174798) is 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one is CCC(CC)N1CCCC(Cn2c(-c3ccccc3OC)nc3ccc(-c4cccc(F)c4)cc3c2=O)C1.
What is the InChIKey of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one?
The InChIKey is UNYKNAAQVQPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O2/c1-4-26(5-2)35-17-9-10-22(20-35)21-36-31(27-13-6-7-14-30(27)38-3)34-29-16-15-24(19-28(29)32(36)37)23-11-8-12-25(33)18-23/h6-8,11-16,18-19,22,26H,4-5,9-10,17,20-21H2,1-3H3.
What are the key properties of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one?
6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 513.66 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[(1-pentan-3-ylpiperidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 143174798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).