A1A4N
Summary
| Name: | (2M,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)phthalazin-1(2H)-one |
| Formula: | C23 H24 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 437.467 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2M,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)phthalazin-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-phthalazin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3 |
| InChIKey | InChI | 1.06 | SVZJAEKNWSLNJR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C |
| SMILES | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C)c4ccccc4C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C)c4ccccc4C)CO |
