A1I4L
Summary
| Name: | (4~{a}~{R},8~{a}~{S})-6-[[6-[[2,4-bis(fluoranyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]carbonyl]-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one |
| Formula: | C21 H25 F2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 405.438 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{a}~{R},8~{a}~{S})-6-[[6-[[2,4-bis(fluoranyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]carbonyl]-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H25F2N3O3/c22-15-2-1-14(16(23)6-15)5-13-7-21(8-13)11-26(12-21)20(28)25-4-3-18-17(9-25)24-19(27)10-29-18/h1-2,6,13,17-18H,3-5,7-12H2,(H,24,27) |
| InChIKey | InChI | 1.06 | YFOJTINWOSRIHX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[C@@H]5OCC(=O)N[C@@H]5C4)c(F)c1 |
| SMILES | CACTVS | 3.385 | Fc1ccc(CC2CC3(C2)CN(C3)C(=O)N4CC[CH]5OCC(=O)N[CH]5C4)c(F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1F)F)CC2CC3(C2)CN(C3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=O)CO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1F)F)CC2CC3(C2)CN(C3)C(=O)N4CCC5C(C4)NC(=O)CO5 |
