O5C
概要
表記: | 1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one |
組成式: | C18 H14 F N O2 |
電荷: | 0 |
化学式量: | 295.308 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-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one |
OpenEye OEToolkits | 2.0.7 | 1-[3-(4-fluorophenyl)carbonyl-2-methyl-indolizin-1-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 | Fc1ccc(cc1)C(=O)c1c(C)c(c2ccccn12)C(C)=O |
InChI | InChI | 1.06 | InChI=1S/C18H14FNO2/c1-11-16(12(2)21)15-5-3-4-10-20(15)17(11)18(22)13-6-8-14(19)9-7-13/h3-10H,1-2H3 |
InChIKey | InChI | 1.06 | NSDJNMWFQYNAQU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)cc3 |
SMILES | CACTVS | 3.385 | CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccn2c1C(=O)c3ccc(cc3)F)C(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2ccccn2c1C(=O)c3ccc(cc3)F)C(=O)C |