EBL
概要
| 表記: | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one |
| 組成式: | C26 H29 Cl F2 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 546.997 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C26H29ClF2N6O3/c1-13-7-16(36)11-35(10-13)25-30-9-18(27)23(33-25)31-15-5-6-19-17(8-15)20-21(24(37)34(19)2)38-12-26(28,29)22(32-20)14-3-4-14/h5-6,8-9,13-14,16,22,32,36H,3-4,7,10-12H2,1-2H3,(H,30,31,33)/t13-,16+,22-/m0/s1 |
| InChIKey | InChI | 1.06 | GSGDUDAFETZSPM-IATAILRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[C@@H](C6CC6)C(F)(F)CO5)c4c3)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F)CO5)c4c3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@H](CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC([C@@H](N5)C6CC6)(F)F)Cl)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC(C(N5)C6CC6)(F)F)Cl)O |
