5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

C29H30Cl2FN3O3 — CID 118903952

IUPAC5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(N)CCN(c5ccc(Cl)cc5F)CC4)ccc(Cl)c32)cc1
InChIInChI=1S/C29H30Cl2FN3O3/c1-37-21-5-2-19(3-6-21)17-35-27(36)11-7-22-26(10-8-23(31)28(22)35)38-18-29(33)12-14-34(15-13-29)25-9-4-20(30)16-24(25)32/h2-6,8-10,16H,7,11-15,17-18,33H2,1H3
InChIKeyPSKZKNJMXOCTKB-UHFFFAOYSA-N
MW558.48 g/mol
LogP6.00
Rot. Bonds7

About 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 118903952) has the molecular formula C29H30Cl2FN3O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
PubChem CID118903952
Molecular FormulaC29H30Cl2FN3O3
Molecular Weight558.48 g/mol
Exact Mass557.16
IUPAC Name5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(N)CCN(c5ccc(Cl)cc5F)CC4)ccc(Cl)c32)cc1
InChIInChI=1S/C29H30Cl2FN3O3/c1-37-21-5-2-19(3-6-21)17-35-27(36)11-7-22-26(10-8-23(31)28(22)35)38-18-29(33)12-14-34(15-13-29)25-9-4-20(30)16-24(25)32/h2-6,8-10,16H,7,11-15,17-18,33H2,1H3
InChIKeyPSKZKNJMXOCTKB-UHFFFAOYSA-N
XLogP6.00
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[(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
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-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904117
5-[[4-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904782
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
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-(2,5-dichloro-4-fluorophenyl)piperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904779

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 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) is 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)CCc3c(OCC4(N)CCN(c5ccc(Cl)cc5F)CC4)ccc(Cl)c32)cc1.
What is the InChIKey of 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
The InChIKey is PSKZKNJMXOCTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O3/c1-37-21-5-2-19(3-6-21)17-35-27(36)11-7-22-26(10-8-23(31)28(22)35)38-18-29(33)12-14-34(15-13-29)25-9-4-20(30)16-24(25)32/h2-6,8-10,16H,7,11-15,17-18,33H2,1H3.
What are the key properties of 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?
5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 558.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118903952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).