QH6
概要
表記: | 2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide |
組成式: | C17 H12 Cl F N2 O |
電荷: | 0 |
化学式量: | 314.741 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-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide |
OpenEye OEToolkits | 2.0.7 | 2-(3-chloranyl-4-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 | Fc1ccc(cc1Cl)CC(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22) |
InChIKey | InChI | 1.06 | FVAXWBDMZWOKGB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl |
SMILES | CACTVS | 3.385 | Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F |