5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C21H22Cl2FN3O4 — CID 118905028

IUPAC5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@@]1(O)CN(c2ncc(Cl)cc2Cl)CC[C@]1(O)COc1ccc(F)c2c1CCC(=O)N2
InChIInChI=1S/C21H22Cl2FN3O4/c1-20(29)10-27(19-14(23)8-12(22)9-25-19)7-6-21(20,30)11-31-16-4-3-15(24)18-13(16)2-5-17(28)26-18/h3-4,8-9,29-30H,2,5-7,10-11H2,1H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyJQZCJFLKDDGIIG-RTWAWAEBSA-N
MW470.33 g/mol
LogP3.18
Rot. Bonds4

About 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905028) has the molecular formula C21H22Cl2FN3O4 and a molecular weight of 470.33 g/mol. Its IUPAC name is 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905028
Molecular FormulaC21H22Cl2FN3O4
Molecular Weight470.33 g/mol
Exact Mass469.10
IUPAC Name5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@@]1(O)CN(c2ncc(Cl)cc2Cl)CC[C@]1(O)COc1ccc(F)c2c1CCC(=O)N2
InChIInChI=1S/C21H22Cl2FN3O4/c1-20(29)10-27(19-14(23)8-12(22)9-25-19)7-6-21(20,30)11-31-16-4-3-15(24)18-13(16)2-5-17(28)26-18/h3-4,8-9,29-30H,2,5-7,10-11H2,1H3,(H,26,28)/t20-,21+/m1/s1
InChIKeyJQZCJFLKDDGIIG-RTWAWAEBSA-N
XLogP3.18
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

5-[[(3S,4S)-1-(3,5-dichloro-2-pyridinyl)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904862
5-[[3-amino-1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904651
[1-(3,5-dichloro-2-pyridinyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidin-4-yl]methylcarbamic acid
CID 118903872
1-(3,5-dichloro-2-pyridinyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-4-hydroxypiperidine-3-carbonitrile
CID 118904345
[1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-4-hydroxypiperidin-3-yl] acetate
CID 118903966
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
CID 118905119
5-[[1-(2,3-dichlorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904206
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
8-fluoro-5-[(4-hydroxy-1-phenylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118905031
1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one
CID 118904110
5-[[4-amino-1-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904779
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118905028) is 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is C[C@@]1(O)CN(c2ncc(Cl)cc2Cl)CC[C@]1(O)COc1ccc(F)c2c1CCC(=O)N2.
What is the InChIKey of 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JQZCJFLKDDGIIG-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O4/c1-20(29)10-27(19-14(23)8-12(22)9-25-19)7-6-21(20,30)11-31-16-4-3-15(24)18-13(16)2-5-17(28)26-18/h3-4,8-9,29-30H,2,5-7,10-11H2,1H3,(H,26,28)/t20-,21+/m1/s1.
What are the key properties of 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 470.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxy-3-methylpiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).