R02

{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE

Created:2002-08-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count57
Aromatic Bond Count12
2D diagram of R02

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Chemical Component Summary

Name{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
Systematic Name (OpenEye OEToolkits)(4-bromophenyl)-[4-[[(1S,2S)-2-[(cyclopropyl-prop-2-enyl-amino)methyl]cyclopropyl]methoxy]phenyl]methanone
FormulaC24 H26 Br N O2
Molecular Weight440.373
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1ccc(cc1)C(=O)c4ccc(OCC2CC2CN(C\C=C)C3CC3)cc4
SMILESCACTVS3.341Brc1ccc(cc1)C(=O)c2ccc(OC[CH]3C[CH]3CN(CC=C)C4CC4)cc2
SMILESOpenEye OEToolkits1.5.0C=CCN(CC1CC1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
Canonical SMILESCACTVS3.341 Brc1ccc(cc1)C(=O)c2ccc(OC[C@H]3C[C@@H]3CN(CC=C)C4CC4)cc2
Canonical SMILESOpenEye OEToolkits1.5.0 C=CC[N@@](C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
InChIInChI1.03 InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
InChIKeyInChI1.03 ICPGWJRDLWZVKA-WOJBJXKFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL293005
PubChem 445988
ChEMBL CHEMBL293005