6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C30H35FN4O3 — CID 121314199

IUPAC6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc4c(cc3F)N(C)C(=O)CC4)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C30H35FN4O3/c1-19(22-11-13-34(14-12-22)20(2)36)30-26(18-35(32-30)17-21-5-8-24(38-4)9-6-21)25-15-23-7-10-29(37)33(3)28(23)16-27(25)31/h5-6,8-9,15-16,18-19,22H,7,10-14,17H2,1-4H3
InChIKeyKDOJYLCQPXNNLE-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.02
Rot. Bonds6

About 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121314199) 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]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID121314199
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Name6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc4c(cc3F)N(C)C(=O)CC4)c(C(C)C3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C30H35FN4O3/c1-19(22-11-13-34(14-12-22)20(2)36)30-26(18-35(32-30)17-21-5-8-24(38-4)9-6-21)25-15-23-7-10-29(37)33(3)28(23)16-27(25)31/h5-6,8-9,15-16,18-19,22H,7,10-14,17H2,1-4H3
InChIKeyKDOJYLCQPXNNLE-UHFFFAOYSA-N
XLogP5.02
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-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]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121314199) is 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-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]-7-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]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one is COc1ccc(Cn2cc(-c3cc4c(cc3F)N(C)C(=O)CC4)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]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is KDOJYLCQPXNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-19(22-11-13-34(14-12-22)20(2)36)30-26(18-35(32-30)17-21-5-8-24(38-4)9-6-21)25-15-23-7-10-29(37)33(3)28(23)16-27(25)31/h5-6,8-9,15-16,18-19,22H,7,10-14,17H2,1-4H3.
What are the key properties of 6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[3-[1-(1-acetylpiperidin-4-yl)ethyl]-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-7-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]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121314199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).