R8K
概要
| 表記: | (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide |
| 組成式: | C19 H19 F2 N5 O3 S |
| 電荷: | 0 |
| 化学式量: | 435.448 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 | (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (8~{S})-8-fluoranyl-6-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-~{N}-methylsulfonyl-6-azaspiro[3.4]octane-8-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 | 12.01 | CS(=O)(=O)NC(=O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C19H19F2N5O3S/c1-30(28,29)25-17(27)19(21)9-26(8-18(19)5-2-6-18)16-14-12-4-3-11(20)7-13(12)24-15(14)22-10-23-16/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,25,27)(H,22,23,24)/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | KZZPVTBGUAEVQI-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)[C@@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NC(=O)[C@]1(CN(CC12CCC2)c3c4c5ccc(cc5[nH]c4ncn3)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NC(=O)C1(CN(CC12CCC2)c3c4c5ccc(cc5[nH]c4ncn3)F)F |
