Q7X
概要
| 表記: | 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one |
| 組成式: | C11 H12 F N O2 |
| 電荷: | 0 |
| 化学式量: | 209.217 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 | 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(2~{S})-8-fluoranyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone |
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 | CC(=O)N1CC(C)Oc2c(F)cccc21 |
| InChI | InChI | 1.03 | InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3 |
| InChIKey | InChI | 1.03 | QFYVKVSXHXQAQZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C(C)=O)c2cccc(F)c2O1 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C(C)=O)c2cccc(F)c2O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(c2cccc(c2O1)F)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(c2cccc(c2O1)F)C(=O)C |
