2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide

C17H12ClFN2O — CID 156906720

IUPAC2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12
InChIInChI=1S/C17H12ClFN2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)
InChIKeyLJRAPVIJDYXPLI-UHFFFAOYSA-N
MW314.75 g/mol
LogP4.21
Rot. Bonds3

About 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide

2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide (PubChem CID 156906720) has the molecular formula C17H12ClFN2O and a molecular weight of 314.75 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide
PubChem CID156906720
Molecular FormulaC17H12ClFN2O
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12
InChIInChI=1S/C17H12ClFN2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)
InChIKeyLJRAPVIJDYXPLI-UHFFFAOYSA-N
XLogP4.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide (CID 156906720) is 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide is O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide?
The InChIKey is LJRAPVIJDYXPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide?
2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide has a molecular weight of 314.75 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).