XJ9
Summary
| Name: | 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone |
| Formula: | C17 H16 Cl2 N2 O |
| Formal charge: | 0 |
| Formula weight: | 335.228 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[6,7-bis(chloranyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H16Cl2N2O/c1-11-4-12(9-20-8-11)5-17(22)21-3-2-13-6-15(18)16(19)7-14(13)10-21/h4,6-9H,2-3,5,10H2,1H3 |
| InChIKey | InChI | 1.06 | PTVWECVVWMUSOK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1 |
| SMILES | CACTVS | 3.385 | Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl |
