NRE
概要
| 表記: | [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone |
| 組成式: | C20 H23 Br F N3 O2 |
| 電荷: | 0 |
| 化学式量: | 436.318 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 | [(2~{S},5~{S})-2-[[(5-bromanylpyridin-2-yl)amino]methyl]-5-methyl-piperidin-1-yl]-(3-fluoranyl-2-methoxy-phenyl)methanone |
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 | 1.03 | InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | TWCRHJLMMAYSTE-ZFWWWQNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(F)cccc1C(=O)N2C[C@@H](C)CC[C@H]2CNc3ccc(Br)cn3 |
| SMILES | CACTVS | 3.385 | COc1c(F)cccc1C(=O)N2C[CH](C)CC[CH]2CNc3ccc(Br)cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CC[C@H](N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(N(C1)C(=O)c2cccc(c2OC)F)CNc3ccc(cn3)Br |
