A1DL2
Summary
| Name: | 6-[({(2r,5S)-2-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-1,3-dioxan-5-yl}amino)methyl]-2H-pyrazino[2,3-b][1,4]oxazin-3(4H)-one |
| Formula: | C22 H23 F N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 486.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 6-[({(2r,5S)-2-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-1,3-dioxan-5-yl}amino)methyl]-2H-pyrazino[2,3-b][1,4]oxazin-3(4H)-one |
| OpenEye OEToolkits | 3.1.0.0 | 6-[[[2-[(1~{S})-2-(3-fluoranyl-6-methoxy-1,5-naphthyridin-4-yl)-1-oxidanyl-ethyl]-1,3-dioxan-5-yl]amino]methyl]-4~{H}-pyrazino[2,3-b][1,4]oxazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(Cc1c2nc(OC)ccc2ncc1F)C1OCC(NCc2cnc3OCC(=O)Nc3n2)CO1 |
| InChI | InChI | 1.06 | InChI=1S/C22H23FN6O6/c1-32-18-3-2-15-19(29-18)13(14(23)7-25-15)4-16(30)22-34-8-12(9-35-22)24-5-11-6-26-21-20(27-11)28-17(31)10-33-21/h2-3,6-7,12,16,22,24,30H,4-5,8-10H2,1H3,(H,27,28,31)/t12-,16-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | OQSUGFUSYFLCSY-IEBOFQNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@@H](CO3)NCc4cnc5OCC(=O)Nc5n4)c2n1 |
| SMILES | CACTVS | 3.385 | COc1ccc2ncc(F)c(C[CH](O)[CH]3OC[CH](CO3)NCc4cnc5OCC(=O)Nc5n4)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C3OCC(CO3)NCc4cnc5c(n4)NC(=O)CO5)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc2c(n1)c(c(cn2)F)CC(C3OCC(CO3)NCc4cnc5c(n4)NC(=O)CO5)O |
