0VI
概要
| 表記: | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine |
| 組成式: | C23 H26 Br F6 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 598.379 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-2,7-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C23H26BrF6N5O2/c1-13-18(19-16(36-3)11-15(24)12-17(19)37-4)20-31-14(2)32-21(35(20)33-13)34(9-5-7-22(25,26)27)10-6-8-23(28,29)30/h11-12H,5-10H2,1-4H3 |
| InChIKey | InChI | 1.06 | HITMRJHMLLYUGE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(Br)cc(OC)c1c2c(C)nn3c(nc(C)nc23)N(CCCC(F)(F)F)CCCC(F)(F)F |
| SMILES | CACTVS | 3.385 | COc1cc(Br)cc(OC)c1c2c(C)nn3c(nc(C)nc23)N(CCCC(F)(F)F)CCCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2nc(nc(n2n1)N(CCCC(F)(F)F)CCCC(F)(F)F)C)c3c(cc(cc3OC)Br)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2nc(nc(n2n1)N(CCCC(F)(F)F)CCCC(F)(F)F)C)c3c(cc(cc3OC)Br)OC |
