L8O
概要
表記: | 1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one |
組成式: | C18 H19 N O |
電荷: | 0 |
化学式量: | 265.35 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-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one |
OpenEye OEToolkits | 2.0.7 | 1-[(4~{R})-4-(3-methylphenyl)-3,4-dihydro-1~{H}-isoquinolin-2-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 | Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O |
InChI | InChI | 1.06 | InChI=1S/C18H19NO/c1-13-6-5-8-15(10-13)18-12-19(14(2)20)11-16-7-3-4-9-17(16)18/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1 |
InChIKey | InChI | 1.06 | MQSDDXXCNVJVGH-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1C[C@H](c2cccc(C)c2)c3ccccc3C1 |
SMILES | CACTVS | 3.385 | CC(=O)N1C[CH](c2cccc(C)c2)c3ccccc3C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)[C@H]2CN(Cc3c2cccc3)C(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)C2CN(Cc3c2cccc3)C(=O)C |