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

C21H21Cl2FN2O4 — CID 118904412

IUPAC8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)ccc(Cl)c2N1
InChIInChI=1S/C21H21Cl2FN2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21-/m1/s1
InChIKeyHAELCELFMPEZKM-WIYYLYMNSA-N
MW455.31 g/mol
LogP3.40
Rot. Bonds4

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

8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904412) has the molecular formula C21H21Cl2FN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904412
Molecular FormulaC21H21Cl2FN2O4
Molecular Weight455.31 g/mol
Exact Mass454.09
IUPAC Name8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)ccc(Cl)c2N1
InChIInChI=1S/C21H21Cl2FN2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21-/m1/s1
InChIKeyHAELCELFMPEZKM-WIYYLYMNSA-N
XLogP3.40
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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,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
(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
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
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-[[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
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
4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one
CID 137473671

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 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) is 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)ccc(Cl)c2N1.
What is the InChIKey of 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HAELCELFMPEZKM-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21-/m1/s1.
What are the key properties of 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one?
8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 455.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).