8ZF
Summary
| Name: | 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one |
| Synonyms: | Pemigatinib |
| Formula: | C24 H27 F2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 487.499 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) |
| InChIKey | InChI | 1.03 | HCDMJFOHIXMBOV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F |
| SMILES | CACTVS | 3.385 | CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4F)OC)OC)F)CN5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1c2c3cc([nH]c3ncc2CN(C1=O)c4c(c(cc(c4F)OC)OC)F)CN5CCOCC5 |
