WCP
Summary
| Name: | (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one |
| Formula: | C26 H26 F N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 507.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5C=Cc7ncc(c6C(O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4)CN5c67)F |
| InChI | InChI | 1.03 | InChI=1S/C26H26FN5O5/c27-16-10-28-17-2-4-20(34)32-13-26(35,21(16)22(17)32)12-25-7-5-24(6-8-25,14-37-25)29-9-15-1-3-18-23(30-15)31-19(33)11-36-18/h1-4,10,29,35H,5-9,11-14H2,(H,30,31,33)/t24-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | XTHQMKOHGLBSON-GSDHBNRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6 |
| SMILES | CACTVS | 3.385 | O[C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5)NCc6ccc7OCC(=O)Nc7n6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(nc1CNC34CCC(CC3)(OC4)CC5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2 |
