3UY
Summary
| Name: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine |
| Formula: | C20 H20 F N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 369.39 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine |
| OpenEye OEToolkits | 1.7.6 | (4aR,10R,10aS)-8-(2-fluoranylpyridin-3-yl)-4a-methyl-spiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | DMNHLGOPJBTFQJ-RLLQIKCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12CCCO[C@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F |
| SMILES | CACTVS | 3.385 | C[C]12CCCO[CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@]12CCCO[C@H]1[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F |
