QDU
概要
| 表記: | 2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide |
| 組成式: | C17 H12 F2 N2 O |
| 電荷: | 0 |
| 化学式量: | 298.287 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[2,5-bis(fluoranyl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Fc1cc(CC(=O)Nc2cncc3ccccc32)c(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C17H12F2N2O/c18-13-5-6-15(19)12(7-13)8-17(22)21-16-10-20-9-11-3-1-2-4-14(11)16/h1-7,9-10H,8H2,(H,21,22) |
| InChIKey | InChI | 1.06 | HVJFVWJFZCGHBH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F |
