TVR
概要
表記: | (6S)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one |
組成式: | C10 H12 F N3 O |
電荷: | 0 |
化学式量: | 209.22 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 | (6S)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one |
OpenEye OEToolkits | 2.0.7 | (6~{S})-4-(3-fluoranylpyridin-2-yl)-6-methyl-piperazin-2-one |
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 | Fc1cccnc1N1CC(=O)NC(C)C1 |
InChI | InChI | 1.06 | InChI=1S/C10H12FN3O/c1-7-5-14(6-9(15)13-7)10-8(11)3-2-4-12-10/h2-4,7H,5-6H2,1H3,(H,13,15)/t7-/m0/s1 |
InChIKey | InChI | 1.06 | ADIKUTCTGUZIDP-ZETCQYMHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CC(=O)N1)c2ncccc2F |
SMILES | CACTVS | 3.385 | C[CH]1CN(CC(=O)N1)c2ncccc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(CC(=O)N1)c2c(cccn2)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(=O)N1)c2c(cccn2)F |