NYJ
Summary
| Name: | 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one |
| Formula: | C17 H15 N O |
| Formal charge: | 0 |
| Formula weight: | 249.307 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one |
| OpenEye OEToolkits | 1.7.6 | 4,5-dimethyl-3-phenyl-2H-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c3cccc(c3C(=C(c1ccccc1)N2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19) |
| InChIKey | InChI | 1.03 | GRSACGLQNOTJPL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | Cc1cccc2C(=O)NC(=C(C)c12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C |
