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

C21H21F3N2O4 — CID 118903877

IUPAC5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cccc4F)C[C@H]3O)ccc(F)c2N1
InChIInChI=1S/C21H21F3N2O4/c22-13-5-6-16(12-4-7-18(28)25-19(12)13)30-11-21(29)8-9-26(10-17(21)27)20-14(23)2-1-3-15(20)24/h1-3,5-6,17,27,29H,4,7-11H2,(H,25,28)/t17-,21-/m1/s1
InChIKeyFSSGJUYRSWKVHB-DYESRHJHSA-N
MW422.40 g/mol
LogP2.37
Rot. Bonds4

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

5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903877) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903877
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cccc4F)C[C@H]3O)ccc(F)c2N1
InChIInChI=1S/C21H21F3N2O4/c22-13-5-6-16(12-4-7-18(28)25-19(12)13)30-11-21(29)8-9-26(10-17(21)27)20-14(23)2-1-3-15(20)24/h1-3,5-6,17,27,29H,4,7-11H2,(H,25,28)/t17-,21-/m1/s1
InChIKeyFSSGJUYRSWKVHB-DYESRHJHSA-N
XLogP2.37
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118903877) is 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cccc4F)C[C@H]3O)ccc(F)c2N1.
What is the InChIKey of 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FSSGJUYRSWKVHB-DYESRHJHSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-13-5-6-16(12-4-7-18(28)25-19(12)13)30-11-21(29)8-9-26(10-17(21)27)20-14(23)2-1-3-15(20)24/h1-3,5-6,17,27,29H,4,7-11H2,(H,25,28)/t17-,21-/m1/s1.
What are the key properties of 5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3R,4R)-1-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 422.40 g/mol, XLogP of 2.37, 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-(2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).