I08
概要
| 表記: | (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE |
| 組成式: | C28 H28 F N3 O4 |
| 電荷: | 0 |
| 化学式量: | 489.538 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-{(3S,4S)-4-[(E)-2-{4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]phenyl}ethenyl]azepan-3-yl}pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3S,4S)-4-[(E)-2-[4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylphenyl]ethenyl]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)\C=C\C4CCCNCC4NC(=O)c3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2 |
| SMILES | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(C=C[CH]3CCCNC[CH]3NC(=O)c4ccncc4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)\C=C\[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)C=CC3CCCNCC3NC(=O)c4ccncc4)O |
| InChI | InChI | 1.03 | InChI=1S/C28H28FN3O4/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35)/b7-4+/t19-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | QXALMENQPNPILV-ANFMQWFKSA-N |
