8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

C23H26F2N2O4 — CID 118905067

IUPAC8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)CCc3c(OC[C@@]4(O)CCNC[C@H]4F)ccc(F)c32)cc1
InChIInChI=1S/C23H26F2N2O4/c1-30-16-4-2-15(3-5-16)13-27-21(28)9-6-17-19(8-7-18(24)22(17)27)31-14-23(29)10-11-26-12-20(23)25/h2-5,7-8,20,26,29H,6,9-14H2,1H3/t20-,23+/m1/s1
InChIKeyXHBRTWGGHVHIKW-OFNKIYASSA-N
MW432.47 g/mol
LogP2.76
Rot. Bonds6

About 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 118905067) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
PubChem CID118905067
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)CCc3c(OC[C@@]4(O)CCNC[C@H]4F)ccc(F)c32)cc1
InChIInChI=1S/C23H26F2N2O4/c1-30-16-4-2-15(3-5-16)13-27-21(28)9-6-17-19(8-7-18(24)22(17)27)31-14-23(29)10-11-26-12-20(23)25/h2-5,7-8,20,26,29H,6,9-14H2,1H3/t20-,23+/m1/s1
InChIKeyXHBRTWGGHVHIKW-OFNKIYASSA-N
XLogP2.76
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-5-[[(3S,4S)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905128
5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilyloxypiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 140808542
8-fluoro-1-[(4-methoxyphenyl)methyl]-5-(methylsulfanylmethoxy)-3,4-dihydroquinolin-2-one
CID 118904602
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118904431
(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
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid
CID 118904927
1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
CID 118904181
[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
CID 142798174
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate
CID 118904817
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3-hydroxypiperidine-1-carboxylic acid
CID 118904483
ethyl 1-(2,5-difluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate
CID 118904475
5-[[4-amino-1-(4-chloro-2,6-difluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904161

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 118905067) is 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)CCc3c(OC[C@@]4(O)CCNC[C@H]4F)ccc(F)c32)cc1.
What is the InChIKey of 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The InChIKey is XHBRTWGGHVHIKW-OFNKIYASSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-30-16-4-2-15(3-5-16)13-27-21(28)9-6-17-19(8-7-18(24)22(17)27)31-14-23(29)10-11-26-12-20(23)25/h2-5,7-8,20,26,29H,6,9-14H2,1H3/t20-,23+/m1/s1.
What are the key properties of 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 432.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118905067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).