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R71

Summary
Name:[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE
Synonyms:Ro 48-8071
Formula:C23 H27 Br F N O2
Formal charge:0
Formula weight:448.368 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone
OpenEye OEToolkits1.5.0(4-bromophenyl)-[2-fluoro-4-[6-(methyl-prop-2-enyl-amino)hexoxy]phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(C\C=C)C)cc2F
SMILES_CANONICALCACTVS3.341CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
SMILESCACTVS3.341CN(CCCCCCOc1ccc(c(F)c1)C(=O)c2ccc(Br)cc2)CC=C
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@@](CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
SMILESOpenEye OEToolkits1.5.0CN(CCCCCCOc1ccc(c(c1)F)C(=O)c2ccc(cc2)Br)CC=C
InChIInChI1.03InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyInChI1.03CMYCCJYVZIMDFU-UHFFFAOYSA-N

227344

数据于2024-11-13公开中

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