8US
概要
| 表記: | N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide |
| 組成式: | C17 H16 F N3 O4 S2 |
| 電荷: | 0 |
| 化学式量: | 409.455 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 | N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-(6-fluoranyl-1-oxidanylidene-2~{H}-isoquinolin-7-yl)-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]thiophene-2-sulfonamide |
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 | c3(NS(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O |
| InChI | InChI | 1.03 | InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | DSUZLJDXUJUTGI-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F |
| SMILES | CACTVS | 3.385 | O[CH]1CCN(C1)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(sc1N2CCC(C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O |
