A1EV3
Summary
| Name: | 1-[(1~{S},3~{R},6~{R})-6-(1,3-benzodioxol-5-yl)-3-bicyclo[4.1.0]heptanyl]-4-[(2-bromanyl-5-chloranyl-phenyl)methyl]piperazine |
| Formula: | C25 H28 Br Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 503.859 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S},3~{R},6~{R})-6-(1,3-benzodioxol-5-yl)-3-bicyclo[4.1.0]heptanyl]-4-[(2-bromanyl-5-chloranyl-phenyl)methyl]piperazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H28BrClN2O2/c26-22-3-2-20(27)11-17(22)15-28-7-9-29(10-8-28)21-5-6-25(14-19(25)12-21)18-1-4-23-24(13-18)31-16-30-23/h1-4,11,13,19,21H,5-10,12,14-16H2/t19-,21-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | VPVAKWMBXKRBMC-ZJCBTPCYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(Br)c(CN2CCN(CC2)[C@@H]3CC[C@]4(C[C@H]4C3)c5ccc6OCOc6c5)c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(Br)c(CN2CCN(CC2)[CH]3CC[C]4(C[CH]4C3)c5ccc6OCOc6c5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1[C@@]34CC[C@H](C[C@@H]3C4)N5CCN(CC5)Cc6cc(ccc6Br)Cl)OCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C34CCC(CC3C4)N5CCN(CC5)Cc6cc(ccc6Br)Cl)OCO2 |
