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

C21H20BrClF2N2O4 — CID 118904012

IUPAC5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Br)cc4F)C[C@H]3O)cc(F)c(Cl)c2N1
InChIInChI=1S/C21H20BrClF2N2O4/c22-11-1-3-15(13(24)7-11)27-6-5-21(30,17(28)9-27)10-31-16-8-14(25)19(23)20-12(16)2-4-18(29)26-20/h1,3,7-8,17,28,30H,2,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
InChIKeyBHFWADCWSLJRSQ-DYESRHJHSA-N
MW517.75 g/mol
LogP3.65
Rot. Bonds4

About 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

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 (PubChem CID 118904012) has the molecular formula C21H20BrClF2N2O4 and a molecular weight of 517.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904012
Molecular FormulaC21H20BrClF2N2O4
Molecular Weight517.75 g/mol
Exact Mass516.03
IUPAC Name5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Br)cc4F)C[C@H]3O)cc(F)c(Cl)c2N1
InChIInChI=1S/C21H20BrClF2N2O4/c22-11-1-3-15(13(24)7-11)27-6-5-21(30,17(28)9-27)10-31-16-8-14(25)19(23)20-12(16)2-4-18(29)26-20/h1,3,7-8,17,28,30H,2,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
InChIKeyBHFWADCWSLJRSQ-DYESRHJHSA-N
XLogP3.65
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.75
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
CID 118905019
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
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-[[1-(4-bromo-2-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-7-fluoro-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 118904348
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-[[1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904827
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118904023
(3R,4R)-1-(4-chloro-2-fluorophenyl)-4-[(8-chloro-2-hydroxy-2,4-dihydro-1H-3,1-benzoxazin-5-yl)oxymethyl]piperidine-3,4-diol
CID 137473327
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Br)cc4F)C[C@H]3O)cc(F)c(Cl)c2N1.
What is the InChIKey of 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?
The InChIKey is BHFWADCWSLJRSQ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H20BrClF2N2O4/c22-11-1-3-15(13(24)7-11)27-6-5-21(30,17(28)9-27)10-31-16-8-14(25)19(23)20-12(16)2-4-18(29)26-20/h1,3,7-8,17,28,30H,2,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 517.75 g/mol, XLogP of 3.65, 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-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).