[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

C22H22ClF2N3O5 — CID 118903966

IUPAC[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
SMILESCC(=O)OC1CN(c2ncc(Cl)cc2F)CCC1(O)COc1ccc(F)c2c1CCC(=O)N2
InChIInChI=1S/C22H22ClF2N3O5/c1-12(29)33-18-10-28(21-16(25)8-13(23)9-26-21)7-6-22(18,31)11-32-17-4-3-15(24)20-14(17)2-5-19(30)27-20/h3-4,8-9,18,31H,2,5-7,10-11H2,1H3,(H,27,30)
InChIKeyNCAYKEQMXBPELG-UHFFFAOYSA-N
MW481.88 g/mol
LogP2.85
Rot. Bonds5

About [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

[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 (PubChem CID 118903966) has the molecular formula C22H22ClF2N3O5 and a molecular weight of 481.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118903966
Molecular FormulaC22H22ClF2N3O5
Molecular Weight481.88 g/mol
Exact Mass481.12
IUPAC Name[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
SMILESCC(=O)OC1CN(c2ncc(Cl)cc2F)CCC1(O)COc1ccc(F)c2c1CCC(=O)N2
InChIInChI=1S/C22H22ClF2N3O5/c1-12(29)33-18-10-28(21-16(25)8-13(23)9-26-21)7-6-22(18,31)11-32-17-4-3-15(24)20-14(17)2-5-19(30)27-20/h3-4,8-9,18,31H,2,5-7,10-11H2,1H3,(H,27,30)
InChIKeyNCAYKEQMXBPELG-UHFFFAOYSA-N
XLogP2.85
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Launch Full Analysis

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]-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
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-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
[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
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
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
tert-butyl (3S,4S)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
CID 138677562
5-[[(3R,4R)-1-(2-cyclopropylacetyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 175894702
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CN(c2ncc(Cl)cc2F)CCC1(O)COc1ccc(F)c2c1CCC(=O)N2.
What is the InChIKey of [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?
The InChIKey is NCAYKEQMXBPELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O5/c1-12(29)33-18-10-28(21-16(25)8-13(23)9-26-21)7-6-22(18,31)11-32-17-4-3-15(24)20-14(17)2-5-19(30)27-20/h3-4,8-9,18,31H,2,5-7,10-11H2,1H3,(H,27,30).
What are the key properties of [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?
[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 has a molecular weight of 481.88 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118903966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).