5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one

C21H21ClF2N2O4 — CID 118904023

IUPAC5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1
InChIInChI=1S/C21H21ClF2N2O4/c22-12-8-14(23)20(15(24)9-12)26-7-6-21(29,18(27)10-26)11-30-17-3-1-2-16-13(17)4-5-19(28)25-16/h1-3,8-9,18,27,29H,4-7,10-11H2,(H,25,28)/t18-,21-/m1/s1
InChIKeyVKXUQCDPDWKYCO-WIYYLYMNSA-N
MW438.86 g/mol
LogP2.88
Rot. Bonds4

About 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one

5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904023) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904023
Molecular FormulaC21H21ClF2N2O4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1
InChIInChI=1S/C21H21ClF2N2O4/c22-12-8-14(23)20(15(24)9-12)26-7-6-21(29,18(27)10-26)11-30-17-3-1-2-16-13(17)4-5-19(28)25-16/h1-3,8-9,18,27,29H,4-7,10-11H2,(H,25,28)/t18-,21-/m1/s1
InChIKeyVKXUQCDPDWKYCO-WIYYLYMNSA-N
XLogP2.88
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

5-[[1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904827
8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
CID 137382909
8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904960
5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
5-[[(3R,4R)-1-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904261
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-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904412
2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
CID 137369911
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
3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile
CID 118904895
5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904089
5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904012

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one (CID 118904023) is 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1.
What is the InChIKey of 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VKXUQCDPDWKYCO-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c22-12-8-14(23)20(15(24)9-12)26-7-6-21(29,18(27)10-26)11-30-17-3-1-2-16-13(17)4-5-19(28)25-16/h1-3,8-9,18,27,29H,4-7,10-11H2,(H,25,28)/t18-,21-/m1/s1.
What are the key properties of 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 438.86 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).