K8K
概要
| 表記: | ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide |
| 組成式: | C20 H17 F2 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 397.378 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 | ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide |
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/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | ATQAGKAMBISZQM-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3 |
| SMILES | CACTVS | 3.385 | Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4cc(cc(c4NC3=O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cc2nc([nH]n2)C(=O)NC3CCc4cc(cc(c4NC3=O)F)F |
