A1AB5
概要
| 表記: | 4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline |
| 組成式: | C17 H15 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 293.32 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-(8-methyl-2H,9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline |
| OpenEye OEToolkits | 2.0.7 | 4-(8-methyl-9~{H}-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline |
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 | Nc1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21 |
| InChI | InChI | 1.06 | InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3 |
| InChIKey | InChI | 1.06 | LFBZZHVSGAHQPP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1 |
| SMILES | CACTVS | 3.385 | CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N |
