5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one

C21H19ClF4N2O4 — CID 118903869

IUPAC5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@@H]3O)cc(F)c(F)c2N1
InChIInChI=1S/C21H19ClF4N2O4/c22-10-5-13(24)20(14(25)6-10)28-4-3-21(31,16(29)8-28)9-32-15-7-12(23)18(26)19-11(15)1-2-17(30)27-19/h5-7,16,29,31H,1-4,8-9H2,(H,27,30)/t16-,21-/m0/s1
InChIKeyQAAHNMXHECONQQ-KKSFZXQISA-N
MW474.84 g/mol
LogP3.16
Rot. Bonds4

About 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one

5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903869) has the molecular formula C21H19ClF4N2O4 and a molecular weight of 474.84 g/mol. Its IUPAC name is 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903869
Molecular FormulaC21H19ClF4N2O4
Molecular Weight474.84 g/mol
Exact Mass474.10
IUPAC Name5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@@H]3O)cc(F)c(F)c2N1
InChIInChI=1S/C21H19ClF4N2O4/c22-10-5-13(24)20(14(25)6-10)28-4-3-21(31,16(29)8-28)9-32-15-7-12(23)18(26)19-11(15)1-2-17(30)27-19/h5-7,16,29,31H,1-4,8-9H2,(H,27,30)/t16-,21-/m0/s1
InChIKeyQAAHNMXHECONQQ-KKSFZXQISA-N
XLogP3.16
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-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-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one (CID 118903869) is 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@@H]3O)cc(F)c(F)c2N1.
What is the InChIKey of 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QAAHNMXHECONQQ-KKSFZXQISA-N. The full InChI is InChI=1S/C21H19ClF4N2O4/c22-10-5-13(24)20(14(25)6-10)28-4-3-21(31,16(29)8-28)9-32-15-7-12(23)18(26)19-11(15)1-2-17(30)27-19/h5-7,16,29,31H,1-4,8-9H2,(H,27,30)/t16-,21-/m0/s1.
What are the key properties of 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 474.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7,8-difluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).