ZO0
概要
| 表記: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE |
| 組成式: | C15 H17 F3 N4 |
| 電荷: | 0 |
| 化学式量: | 310.317 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 | 4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline |
| OpenEye OEToolkits | 1.9.2 | 4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline |
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 | FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3 |
| InChI | InChI | 1.03 | InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3 |
| InChIKey | InChI | 1.03 | VCBLSOZPKMFKJI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F |
