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

C22H27FN4O2 — CID 121314237

IUPAC6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(=O)N1CCC([C@@H](C)c2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)CC1
InChIInChI=1S/C22H27FN4O2/c1-13(15-8-10-27(11-9-15)14(2)28)18-12-24-25-22(18)17-4-6-19-16(21(17)23)5-7-20(29)26(19)3/h4,6,12-13,15H,5,7-11H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyHUVLJWOWKSCYTO-CYBMUJFWSA-N
MW398.48 g/mol
LogP3.49
Rot. Bonds3

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

6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 121314237) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID121314237
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
SMILESCC(=O)N1CCC([C@@H](C)c2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)CC1
InChIInChI=1S/C22H27FN4O2/c1-13(15-8-10-27(11-9-15)14(2)28)18-12-24-25-22(18)17-4-6-19-16(21(17)23)5-7-20(29)26(19)3/h4,6,12-13,15H,5,7-11H2,1-3H3,(H,24,25)/t13-/m1/s1
InChIKeyHUVLJWOWKSCYTO-CYBMUJFWSA-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-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one (CID 121314237) is 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is CC(=O)N1CCC([C@@H](C)c2cn[nH]c2-c2ccc3c(c2F)CCC(=O)N3C)CC1.
What is the InChIKey of 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is HUVLJWOWKSCYTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-13(15-8-10-27(11-9-15)14(2)28)18-12-24-25-22(18)17-4-6-19-16(21(17)23)5-7-20(29)26(19)3/h4,6,12-13,15H,5,7-11H2,1-3H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one?
6-[4-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-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-[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]-1H-pyrazol-5-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 121314237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).