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29X

Summary
Name:5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
Formula:C20 H19 F N2 O2
Formal charge:0
Formula weight:338.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one
OpenEye OEToolkits1.7.65-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]isoindol-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)C4CCNCC4COc3cc2C=NC(=O)c2cc3
InChIInChI1.03InChI=1S/C20H19FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,11,15,18,22H,7-8,10,12H2/t15-,18-/m0/s1
InChIKeyInChI1.03SVALMNHLKNCREX-YJBOKZPZSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4C(=O)N=Cc4c3
SMILESCACTVS3.385Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4C(=O)N=Cc4c3
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)C=NC4=O)F
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1C2CCNCC2COc3ccc4c(c3)C=NC4=O)F

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PDB entries from 2024-08-07

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