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CI4

Summary
Name:2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one
Synonyms:XZ-116
Formula:C15 H11 Cl F N O3
Formal charge:0
Formula weight:307.704 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits1.9.22-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)-3H-isoindol-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(c1F)CN3C(=O)c2c(O)c(O)ccc2C3
InChIInChI1.03InChI=1S/C15H11ClFNO3/c16-10-3-1-2-9(13(10)17)7-18-6-8-4-5-11(19)14(20)12(8)15(18)21/h1-5,19-20H,6-7H2
InChIKeyInChI1.03ICSLEKWAWMLPBS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
SMILESCACTVS3.385Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O
SMILESOpenEye OEToolkits1.9.2c1cc(c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O

218500

PDB entries from 2024-04-17

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