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

C21H22Cl2FN3O4 — CID 118904862

IUPAC5-[[(3S,4S)-1-(3,5-dichloro-2-pyridinyl)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCO[C@H]1CN(c2ncc(Cl)cc2Cl)CC[C@]1(O)COc1ccc(F)c2c1CCC(=O)N2
InChIInChI=1S/C21H22Cl2FN3O4/c1-30-17-10-27(20-14(23)8-12(22)9-25-20)7-6-21(17,29)11-31-16-4-3-15(24)19-13(16)2-5-18(28)26-19/h3-4,8-9,17,29H,2,5-7,10-11H2,1H3,(H,26,28)/t17-,21-/m0/s1
InChIKeyNMJMFHBGUYWTLS-UWJYYQICSA-N
MW470.33 g/mol
LogP3.45
Rot. Bonds5

About 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

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 (PubChem CID 118904862) has the molecular formula C21H22Cl2FN3O4 and a molecular weight of 470.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(3S,4S)-1-(3,5-dichloro-2-pyridinyl)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904862
Molecular FormulaC21H22Cl2FN3O4
Molecular Weight470.33 g/mol
Exact Mass469.10
IUPAC Name5-[[(3S,4S)-1-(3,5-dichloro-2-pyridinyl)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCO[C@H]1CN(c2ncc(Cl)cc2Cl)CC[C@]1(O)COc1ccc(F)c2c1CCC(=O)N2
InChIInChI=1S/C21H22Cl2FN3O4/c1-30-17-10-27(20-14(23)8-12(22)9-25-20)7-6-21(17,29)11-31-16-4-3-15(24)19-13(16)2-5-18(28)26-19/h3-4,8-9,17,29H,2,5-7,10-11H2,1H3,(H,26,28)/t17-,21-/m0/s1
InChIKeyNMJMFHBGUYWTLS-UWJYYQICSA-N
XLogP3.45
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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]-4-hydroxypiperidine-3-carbonitrile
CID 118904345
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
[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
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,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965
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
(3R,4S)-1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-hydroxypiperidine-3-carbonitrile
CID 118904983
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-(4-bromo-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
CID 118904261
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
CID 118905119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CN(c2ncc(Cl)cc2Cl)CC[C@]1(O)COc1ccc(F)c2c1CCC(=O)N2.
What is the InChIKey of 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?
The InChIKey is NMJMFHBGUYWTLS-UWJYYQICSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O4/c1-30-17-10-27(20-14(23)8-12(22)9-25-20)7-6-21(17,29)11-31-16-4-3-15(24)19-13(16)2-5-18(28)26-19/h3-4,8-9,17,29H,2,5-7,10-11H2,1H3,(H,26,28)/t17-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118904862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).