A1IMJ
概要
| 表記: | 1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid |
| 別名: | 1-[2-(6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid |
| 組成式: | C17 H17 Br F2 N2 O5 |
| 電荷: | 0 |
| 化学式量: | 447.228 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 | 1-[2-(6-bromanyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid |
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/C17H17BrF2N2O5/c18-10-1-2-12-11(7-10)22(14(24)9-27-12)8-13(23)21-16(15(25)26)3-5-17(19,20)6-4-16/h1-2,7H,3-6,8-9H2,(H,21,23)(H,25,26) |
| InChIKey | InChI | 1.06 | YSUUSESRJZNQHW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23 |
| SMILES | CACTVS | 3.385 | OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)COc3ccc(Br)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Br)N(C(=O)CO2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O |
