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

C21H21ClF2N2O3 — CID 118903852

IUPAC5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCC3(O)CCN(c4ccc(F)cc4Cl)CC3)ccc(F)c2N1
InChIInChI=1S/C21H21ClF2N2O3/c22-15-11-13(23)1-4-17(15)26-9-7-21(28,8-10-26)12-29-18-5-3-16(24)20-14(18)2-6-19(27)25-20/h1,3-5,11,28H,2,6-10,12H2,(H,25,27)
InChIKeyHOCMBEBJXMCBEJ-UHFFFAOYSA-N
MW422.86 g/mol
LogP3.91
Rot. Bonds4

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

5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903852) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903852
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Name5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCC3(O)CCN(c4ccc(F)cc4Cl)CC3)ccc(F)c2N1
InChIInChI=1S/C21H21ClF2N2O3/c22-15-11-13(23)1-4-17(15)26-9-7-21(28,8-10-26)12-29-18-5-3-16(24)20-14(18)2-6-19(27)25-20/h1,3-5,11,28H,2,6-10,12H2,(H,25,27)
InChIKeyHOCMBEBJXMCBEJ-UHFFFAOYSA-N
XLogP3.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118903852) is 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OCC3(O)CCN(c4ccc(F)cc4Cl)CC3)ccc(F)c2N1.
What is the InChIKey of 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HOCMBEBJXMCBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c22-15-11-13(23)1-4-17(15)26-9-7-21(28,8-10-26)12-29-18-5-3-16(24)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-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 422.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).