RW7
概要
| 表記: | (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
| 組成式: | C14 H18 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 246.305 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 | (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione |
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 | N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O |
| InChI | InChI | 1.03 | InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | CNQOZARVGPMUHF-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@]1(C)N(C)C(=O)c2ccccc2NC1=O |
| SMILES | CACTVS | 3.385 | CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC[C@]1(C(=O)Nc2ccccc2C(=O)N1C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC1(C(=O)Nc2ccccc2C(=O)N1C)C |
