5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one

C21H20ClF3N2O4 — CID 118905019

IUPAC5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)cc(F)c(F)c2N1
InChIInChI=1S/C21H20ClF3N2O4/c22-11-1-3-15(13(23)7-11)27-6-5-21(30,17(28)9-27)10-31-16-8-14(24)19(25)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
InChIKeyVGTJBGWUBQDJDQ-DYESRHJHSA-N
MW456.85 g/mol
LogP3.02
Rot. Bonds4

About 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one

5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905019) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905019
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Name5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)cc(F)c(F)c2N1
InChIInChI=1S/C21H20ClF3N2O4/c22-11-1-3-15(13(23)7-11)27-6-5-21(30,17(28)9-27)10-31-16-8-14(24)19(25)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
InChIKeyVGTJBGWUBQDJDQ-DYESRHJHSA-N
XLogP3.02
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 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) is 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)cc(F)c(F)c2N1.
What is the InChIKey of 5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VGTJBGWUBQDJDQ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c22-11-1-3-15(13(23)7-11)27-6-5-21(30,17(28)9-27)10-31-16-8-14(24)19(25)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-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 456.85 g/mol, XLogP of 3.02, 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-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).