A1A4O
Summary
| Name: | (3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one |
| Formula: | C24 H27 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 438.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-7-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-6-fluoranyl-3-(2-methylphenyl)-1-propan-2-yl-2,3-dihydroquinolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)N1CC(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C24H27FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-11,14,18,30H,5,12-13H2,1-4H3/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | NFPQVNXNEFSIKP-GOSISDBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2F)c4ccccc4C)C(C)C |
| SMILES | CACTVS | 3.385 | CCN1C(=O)N(N=C1CO)c2cc3N(C[CH](C(=O)c3cc2F)c4ccccc4C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)[C@H](CN3C(C)C)c4ccccc4C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)C(CN3C(C)C)c4ccccc4C)CO |
