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SummaryGeometryRelated PDB entries

QH6

Summary
Name:2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
Formula:C17 H12 Cl F N2 O
Formal charge:0
Formula weight:314.741 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits2.0.72-(3-chloranyl-4-fluoranyl-phenyl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1Cl)CC(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)
InChIKeyInChI1.06FVAXWBDMZWOKGB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
SMILESCACTVS3.385Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F

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PDB entries from 2024-07-24

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