A1AQM
Summary
| Name: | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one |
| Formula: | C23 H21 Cl F2 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 474.888 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one |
| OpenEye OEToolkits | 2.0.7 | 2-(2-chloranyl-6-fluoranyl-phenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-4-propan-2-yl-isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C23H21ClF2N4O3/c1-4-28-20(11-31)27-30(23(28)33)19-9-13-14(8-18(19)26)22(32)29(10-15(13)12(2)3)21-16(24)6-5-7-17(21)25/h5-10,12,31H,4,11H2,1-3H3 |
| InChIKey | InChI | 1.06 | JIAAFQOLGVGLEY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO |
| SMILES | CACTVS | 3.385 | CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4c(F)cccc4Cl)C(C)C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)CO |
