1QM
Summary
| Name: | 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine |
| Formula: | C18 H17 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 324.352 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine |
| OpenEye OEToolkits | 1.7.6 | 9-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C |
| InChI | InChI | 1.03 | InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3 |
| InChIKey | InChI | 1.03 | RDUXJEGWTNOYDA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4 |
| SMILES | CACTVS | 3.370 | Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4 |
