A1AQK
Summary
| Name: | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one |
| Formula: | C24 H25 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 436.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 2.0.7 | 6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-2-(2-methylphenyl)-4-propan-2-yl-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C24H25FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-16-17(10-19(21)25)23(31)28(12-18(16)14(2)3)20-9-7-6-8-15(20)4/h6-12,14,30H,5,13H2,1-4H3 |
| InChIKey | InChI | 1.06 | BZKHQYHQHLKJNX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C |
| SMILES | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4ccccc4C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4ccccc4C)CO |
