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SummaryGeometryRelated PDB entries

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Summary
Name:2-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide
Formula:C17 H10 Cl2 F2 N2 O
Formal charge:0
Formula weight:367.177 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits2.0.72-(3,4-dichlorophenyl)-2,2-bis(fluoranyl)-~{N}-isoquinolin-4-yl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1Cl)C(F)(F)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C17H10Cl2F2N2O/c18-13-6-5-11(7-14(13)19)17(20,21)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)
InChIKeyInChI1.06RSRGRXAYHCGNSK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILESCACTVS3.385FC(F)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(F)F

218853

PDB entries from 2024-04-24

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