5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

C35H42Cl3FN2O5Si — CID 140808496

IUPAC5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(c5cc(F)c(Cl)cc5Cl)C[C@H]4O[Si](C)(C)C(C)(C)C)ccc(Cl)c32)cc1
InChIInChI=1S/C35H42Cl3FN2O5Si/c1-34(2,3)47(5,6)46-31-20-40(29-18-28(39)26(37)17-27(29)38)16-15-35(31,43)21-45-30-13-12-25(36)33-24(30)11-14-32(42)41(33)19-22-7-9-23(44-4)10-8-22/h7-10,12-13,17-18,31,43H,11,14-16,19-21H2,1-6H3/t31-,35-/m1/s1
InChIKeyLIFOFXKLWPKOJB-CYEXUTLASA-N
MW724.17 g/mol
LogP8.68
Rot. Bonds9

About 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 140808496) has the molecular formula C35H42Cl3FN2O5Si and a molecular weight of 724.17 g/mol. Its IUPAC name is 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
PubChem CID140808496
Molecular FormulaC35H42Cl3FN2O5Si
Molecular Weight724.17 g/mol
Exact Mass722.19
IUPAC Name5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(c5cc(F)c(Cl)cc5Cl)C[C@H]4O[Si](C)(C)C(C)(C)C)ccc(Cl)c32)cc1
InChIInChI=1S/C35H42Cl3FN2O5Si/c1-34(2,3)47(5,6)46-31-20-40(29-18-28(39)26(37)17-27(29)38)16-15-35(31,43)21-45-30-13-12-25(36)33-24(30)11-14-32(42)41(33)19-22-7-9-23(44-4)10-8-22/h7-10,12-13,17-18,31,43H,11,14-16,19-21H2,1-6H3/t31-,35-/m1/s1
InChIKeyLIFOFXKLWPKOJB-CYEXUTLASA-N
XLogP8.68
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.17
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one with MolForge

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Related Compounds

tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
CID 140808519
5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118903952
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
(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-[[(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-5-[[(3S,4S)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905128
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-5-[[(3R,4S)-3-fluoro-4-hydroxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905067
8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904117
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-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904358
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 140808496) is 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(c5cc(F)c(Cl)cc5Cl)C[C@H]4O[Si](C)(C)C(C)(C)C)ccc(Cl)c32)cc1.
What is the InChIKey of 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The InChIKey is LIFOFXKLWPKOJB-CYEXUTLASA-N. The full InChI is InChI=1S/C35H42Cl3FN2O5Si/c1-34(2,3)47(5,6)46-31-20-40(29-18-28(39)26(37)17-27(29)38)16-15-35(31,43)21-45-30-13-12-25(36)33-24(30)11-14-32(42)41(33)19-22-7-9-23(44-4)10-8-22/h7-10,12-13,17-18,31,43H,11,14-16,19-21H2,1-6H3/t31-,35-/m1/s1.
What are the key properties of 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 724.17 g/mol, XLogP of 8.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-dichloro-5-fluorophenyl)-4-hydroxypiperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 140808496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).