6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one

C22H27FN4O2 — CID 121305412

IUPAC6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(=O)N1CCC(C(C)c2cn[nH]c2-c2cc3c(cc2F)N(C)C(=O)CC3)CC1
InChIInChI=1S/C22H27FN4O2/c1-13(15-6-8-27(9-7-15)14(2)28)18-12-24-25-22(18)17-10-16-4-5-21(29)26(3)20(16)11-19(17)23/h10-13,15H,4-9H2,1-3H3,(H,24,25)
InChIKeyVLARMSSPCCLCED-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.49
Rot. Bonds3

About 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one

6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121305412) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID121305412
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(=O)N1CCC(C(C)c2cn[nH]c2-c2cc3c(cc2F)N(C)C(=O)CC3)CC1
InChIInChI=1S/C22H27FN4O2/c1-13(15-6-8-27(9-7-15)14(2)28)18-12-24-25-22(18)17-10-16-4-5-21(29)26(3)20(16)11-19(17)23/h10-13,15H,4-9H2,1-3H3,(H,24,25)
InChIKeyVLARMSSPCCLCED-UHFFFAOYSA-N
XLogP3.49
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121305412) is 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one is CC(=O)N1CCC(C(C)c2cn[nH]c2-c2cc3c(cc2F)N(C)C(=O)CC3)CC1.
What is the InChIKey of 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is VLARMSSPCCLCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13(15-6-8-27(9-7-15)14(2)28)18-12-24-25-22(18)17-10-16-4-5-21(29)26(3)20(16)11-19(17)23/h10-13,15H,4-9H2,1-3H3,(H,24,25).
What are the key properties of 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121305412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).