5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C21H21ClF2N2O4S — CID 118904170

IUPAC5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(S(=O)(=O)CC3(O)CCN(c4ccc(Cl)cc4F)CC3)ccc(F)c2N1
InChIInChI=1S/C21H21ClF2N2O4S/c22-13-1-4-17(16(24)11-13)26-9-7-21(28,8-10-26)12-31(29,30)18-5-3-15(23)20-14(18)2-6-19(27)25-20/h1,3-5,11,28H,2,6-10,12H2,(H,25,27)
InChIKeyWUNMKLYPLYHLHE-UHFFFAOYSA-N
MW470.93 g/mol
LogP3.31
Rot. Bonds4

About 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904170) has the molecular formula C21H21ClF2N2O4S and a molecular weight of 470.93 g/mol. Its IUPAC name is 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904170
Molecular FormulaC21H21ClF2N2O4S
Molecular Weight470.93 g/mol
Exact Mass470.09
IUPAC Name5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(S(=O)(=O)CC3(O)CCN(c4ccc(Cl)cc4F)CC3)ccc(F)c2N1
InChIInChI=1S/C21H21ClF2N2O4S/c22-13-1-4-17(16(24)11-13)26-9-7-21(28,8-10-26)12-31(29,30)18-5-3-15(23)20-14(18)2-6-19(27)25-20/h1,3-5,11,28H,2,6-10,12H2,(H,25,27)
InChIKeyWUNMKLYPLYHLHE-UHFFFAOYSA-N
XLogP3.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-5-[[1-(2-fluoro-4-propan-2-yloxyphenyl)-4-hydroxypiperidin-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 118903947
5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965
8-fluoro-5-[[1-[2-fluoro-4-(2-fluoroethoxy)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118903879
7-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904788
5-[[1-(2,3-dichlorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904206
8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904412
5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
CID 118905019
5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904782
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
CID 118905119
8-chloro-5-[[1-(2,4-difluoro-5-methoxyphenyl)-4-hydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904681
5-[[1-(4-bromo-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-7-fluoro-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 118904348
8-fluoro-5-[(4-hydroxy-1-phenylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118905031

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118904170) is 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(S(=O)(=O)CC3(O)CCN(c4ccc(Cl)cc4F)CC3)ccc(F)c2N1.
What is the InChIKey of 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WUNMKLYPLYHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4S/c22-13-1-4-17(16(24)11-13)26-9-7-21(28,8-10-26)12-31(29,30)18-5-3-15(23)20-14(18)2-6-19(27)25-20/h1,3-5,11,28H,2,6-10,12H2,(H,25,27).
What are the key properties of 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 470.93 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chloro-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methylsulfonyl]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).