6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C30H35FN4O3 — CID 121305384

About 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121305384) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
• PubChem CID: 121305384
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
• SMILES: COc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1
• InChI: InChI=1S/C30H35FN4O3/c1-19(22-13-15-34(16-14-22)20(2)36)30-26(18-35(32-30)17-21-5-7-23(38-4)8-6-21)24-9-11-27-25(29(24)31)10-12-28(37)33(27)3/h5-9,11,18-19,22H,10,12-17H2,1-4H3
• InChIKey: FANDCEUPYMXKKS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?

The IUPAC name of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121305384) is 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?

The canonical SMILES for 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is COc1ccc(Cn2cc(-c3ccc4c(c3F)CCC(=O)N4C)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1.

What is the InChIKey of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?

The InChIKey is FANDCEUPYMXKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-19(22-13-15-34(16-14-22)20(2)36)30-26(18-35(32-30)17-21-5-7-23(38-4)8-6-21)24-9-11-27-25(29(24)31)10-12-28(37)33(27)3/h5-9,11,18-19,22H,10,12-17H2,1-4H3.

What are the key properties of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?

6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 518.63 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).