I01
概要
| 表記: | (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL ESTER |
| 組成式: | C27 H26 F N3 O6 |
| 電荷: | 0 |
| 化学式量: | 507.51 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3R,4R)-3-[(pyridin-4-ylcarbonyl)amino]azepan-4-yl 4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzoate |
| OpenEye OEToolkits | 1.5.0 | [(3R,4R)-3-(pyridin-4-ylcarbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylbenzoate |
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 | 10.04 | Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4 |
| SMILES | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccncc4)O |
| InChI | InChI | 1.03 | InChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | VYPRIFLEMOQRJK-TZIWHRDSSA-N |
