Y1W
Summary
| Name: | (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol |
| Formula: | C25 H27 F N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 470.49 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (1~{S})-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoranyl-6-methoxy-quinolin-4-yl)ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c2cc(OC)ccc2ncc1F |
| InChI | InChI | 1.03 | InChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3/t16-,21-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | OWUGLCKBNARAPP-SWDVRCMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2ncc(F)c([C@@H](O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)c2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2ncc(F)c([CH](O)C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O |
