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

C25H26ClFN2O5 — CID 167498335

IUPAC1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
SMILESCC.O=C(O)C1CCN(C(=O)COc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)CC1
InChIInChI=1S/C23H20ClFN2O5.C2H6/c24-20-9-14(25)1-3-17(20)19-11-26-22(29)18-10-15(2-4-16(18)19)32-12-21(28)27-7-5-13(6-8-27)23(30)31;1-2/h1-4,9-11,13H,5-8,12H2,(H,26,29)(H,30,31);1-2H3
InChIKeyNUXUXFBNBIYCGD-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.72
Rot. Bonds5

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

1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane (PubChem CID 167498335) has the molecular formula C25H26ClFN2O5 and a molecular weight of 488.94 g/mol. Its IUPAC name is 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
PubChem CID167498335
Molecular FormulaC25H26ClFN2O5
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
SMILESCC.O=C(O)C1CCN(C(=O)COc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)CC1
InChIInChI=1S/C23H20ClFN2O5.C2H6/c24-20-9-14(25)1-3-17(20)19-11-26-22(29)18-10-15(2-4-16(18)19)32-12-21(28)27-7-5-13(6-8-27)23(30)31;1-2/h1-4,9-11,13H,5-8,12H2,(H,26,29)(H,30,31);1-2H3
InChIKeyNUXUXFBNBIYCGD-UHFFFAOYSA-N
XLogP4.72
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
CID 167498667
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156
1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498243
1-[2-(2-chloro-6-fluorophenoxy)acetyl]piperidine-4-carboxylic acid
CID 83052469
4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498388
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(4-chloro-3-methoxyphenoxy)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethanone
CID 90941147
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane
CID 167498490
1-[2-(3-chloro-4-fluorophenoxy)acetyl]-N-propylpiperidine-4-carboxamide
CID 134003439
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 113087621

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane?
The IUPAC name of 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane (CID 167498335) is 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane.
What is the SMILES notation for 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane?
The canonical SMILES for 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane is CC.O=C(O)C1CCN(C(=O)COc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)CC1.
What is the InChIKey of 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane?
The InChIKey is NUXUXFBNBIYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5.C2H6/c24-20-9-14(25)1-3-17(20)19-11-26-22(29)18-10-15(2-4-16(18)19)32-12-21(28)27-7-5-13(6-8-27)23(30)31;1-2/h1-4,9-11,13H,5-8,12H2,(H,26,29)(H,30,31);1-2H3.
What are the key properties of 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane?
1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane has a molecular weight of 488.94 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane is sourced from PubChem (CID 167498335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).