(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid

C23H20ClFN2O5 — CID 167498667

IUPAC(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)COc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C1
InChIInChI=1S/C23H20ClFN2O5/c24-20-8-14(25)3-5-17(20)19-10-26-22(29)18-9-15(4-6-16(18)19)32-12-21(28)27-7-1-2-13(11-27)23(30)31/h3-6,8-10,13H,1-2,7,11-12H2,(H,26,29)(H,30,31)/t13-/m0/s1
InChIKeyDIHNIJUMLNCACS-ZDUSSCGKSA-N
MW458.87 g/mol
LogP3.69
Rot. Bonds5

About (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid (PubChem CID 167498667) has the molecular formula C23H20ClFN2O5 and a molecular weight of 458.87 g/mol. Its IUPAC name is (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
PubChem CID167498667
Molecular FormulaC23H20ClFN2O5
Molecular Weight458.87 g/mol
Exact Mass458.10
IUPAC Name(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)COc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C1
InChIInChI=1S/C23H20ClFN2O5/c24-20-8-14(25)3-5-17(20)19-10-26-22(29)18-9-15(4-6-16(18)19)32-12-21(28)27-7-1-2-13(11-27)23(30)31/h3-6,8-10,13H,1-2,7,11-12H2,(H,26,29)(H,30,31)/t13-/m0/s1
InChIKeyDIHNIJUMLNCACS-ZDUSSCGKSA-N
XLogP3.69
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
CID 167498335
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
CID 167498501
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498179
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid (CID 167498667) is (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)COc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C1.
What is the InChIKey of (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid?
The InChIKey is DIHNIJUMLNCACS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClFN2O5/c24-20-8-14(25)3-5-17(20)19-10-26-22(29)18-9-15(4-6-16(18)19)32-12-21(28)27-7-1-2-13(11-27)23(30)31/h3-6,8-10,13H,1-2,7,11-12H2,(H,26,29)(H,30,31)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid has a molecular weight of 458.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167498667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).