6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one

C24H26ClFN2O2 — CID 67731946

IUPAC6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
SMILESCCc1c[nH]c(=O)c2cc(F)c(OC3CCN(Cc4cc(C)cc(Cl)c4)CC3)cc12
InChIInChI=1S/C24H26ClFN2O2/c1-3-17-13-27-24(29)21-11-22(26)23(12-20(17)21)30-19-4-6-28(7-5-19)14-16-8-15(2)9-18(25)10-16/h8-13,19H,3-7,14H2,1-2H3,(H,27,29)
InChIKeyJGCCVUSLXFGNOV-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.23
Rot. Bonds5

About 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one

6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one (PubChem CID 67731946) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
PubChem CID67731946
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
SMILESCCc1c[nH]c(=O)c2cc(F)c(OC3CCN(Cc4cc(C)cc(Cl)c4)CC3)cc12
InChIInChI=1S/C24H26ClFN2O2/c1-3-17-13-27-24(29)21-11-22(26)23(12-20(17)21)30-19-4-6-28(7-5-19)14-16-8-15(2)9-18(25)10-16/h8-13,19H,3-7,14H2,1-2H3,(H,27,29)
InChIKeyJGCCVUSLXFGNOV-UHFFFAOYSA-N
XLogP5.23
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one (CID 67731946) is 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one is CCc1c[nH]c(=O)c2cc(F)c(OC3CCN(Cc4cc(C)cc(Cl)c4)CC3)cc12.
What is the InChIKey of 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is JGCCVUSLXFGNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-3-17-13-27-24(29)21-11-22(26)23(12-20(17)21)30-19-4-6-28(7-5-19)14-16-8-15(2)9-18(25)10-16/h8-13,19H,3-7,14H2,1-2H3,(H,27,29).
What are the key properties of 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 428.94 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 67731946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).