QT4
概要
表記: | ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide |
組成式: | C14 H17 B F2 N3 O |
電荷: | 0 |
化学式量: | 292.112 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.7 | ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21) |
InChIKey | InChI | 1.03 | ICEVSDSYCIWMTJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12 |
SMILES | CACTVS | 3.385 | CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F |