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

C21H20BrClF2N2O4 — CID 118904960

IUPAC8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(Br)c2N1
InChIInChI=1S/C21H20BrClF2N2O4/c22-13-2-3-16(12-1-4-18(29)26-19(12)13)31-10-21(30)5-6-27(9-17(21)28)20-14(24)7-11(23)8-15(20)25/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
InChIKeyCSWIIDNBKDCDAP-DYESRHJHSA-N
MW517.75 g/mol
LogP3.65
Rot. Bonds4

About 8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one

8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904960) has the molecular formula C21H20BrClF2N2O4 and a molecular weight of 517.75 g/mol. Its IUPAC name is 8-bromo-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 Name8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904960
Molecular FormulaC21H20BrClF2N2O4
Molecular Weight517.75 g/mol
Exact Mass516.03
IUPAC Name8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(Br)c2N1
InChIInChI=1S/C21H20BrClF2N2O4/c22-13-2-3-16(12-1-4-18(29)26-19(12)13)31-10-21(30)5-6-27(9-17(21)28)20-14(24)7-11(23)8-15(20)25/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
InChIKeyCSWIIDNBKDCDAP-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-(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-[[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
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-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904089
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-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
CID 118905019
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
2-[2-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-5-fluorophenyl]acetic acid
CID 137369911
8-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-4H-1,4-benzothiazin-3-one
CID 137382909

Frequently Asked Questions

What is the IUPAC name of 8-bromo-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 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) is 8-bromo-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 8-bromo-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 8-bromo-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(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(Br)c2N1.
What is the InChIKey of 8-bromo-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 CSWIIDNBKDCDAP-DYESRHJHSA-N. The full InChI is InChI=1S/C21H20BrClF2N2O4/c22-13-2-3-16(12-1-4-18(29)26-19(12)13)31-10-21(30)5-6-27(9-17(21)28)20-14(24)7-11(23)8-15(20)25/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1.
What are the key properties of 8-bromo-5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
8-bromo-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 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 8-bromo-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 118904960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).