I05
概要
| 表記: | (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE |
| 組成式: | C27 H28 F N3 O5 |
| 電荷: | 0 |
| 化学式量: | 493.527 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 | N-[(3R,4R)-4-({4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzyl}oxy)azepan-3-yl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylphenyl]methoxy]azepan-3-yl]pyridine-4-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 |
| SMILES | ACDLabs | 10.04 | Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)COC4CCCNCC4NC(=O)c3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2 |
| SMILES | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(CO[CH]3CCCNC[CH]3NC(=O)c4ccncc4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)COC3CCCNCC3NC(=O)c4ccncc4)O |
| InChI | InChI | 1.03 | InChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | PDMPNESLWSOZQA-IFMALSPDSA-N |
