A1L3S
概要
| 表記: | (3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one |
| 組成式: | C29 H29 F3 N4 O3 |
| 電荷: | 0 |
| 化学式量: | 538.561 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 | (3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-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/C29H29F3N4O3/c1-15-27(16(2)39-34-15)17-4-11-25-24(12-17)33-28(35(25)18-5-8-20(38-3)9-6-18)26-14-23(32)29(37)36(26)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,23,26H,5-6,8-9,14H2,1-3H3/t18-,20-,23-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | JLOJBSFFOSCKTK-BYHUZDBLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CC[C@H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@H]5C[C@H](F)C(=O)N5c6ccc(F)c(F)c6 |
| SMILES | CACTVS | 3.385 | CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5C[CH](F)C(=O)N5c6ccc(F)c(F)c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5C[C@@H](C(=O)N5c6ccc(c(c6)F)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)OC)C5CC(C(=O)N5c6ccc(c(c6)F)F)F |
