A1AQL
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-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one |
| Formula: | C24 H22 F4 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.45 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-[(2R)-1,1,1-trifluoropropan-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-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C24H22F4N4O3/c1-4-30-21(12-33)29-32(23(30)35)20-10-15-16(9-18(20)25)22(34)31(19-8-6-5-7-13(19)2)11-17(15)14(3)24(26,27)28/h5-11,14,33H,4,12H2,1-3H3/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | FWMYUWRDJQZRCZ-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C(F)(F)F)c4ccccc4C)CO |
