3UW
Summary
| Name: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one |
| Formula: | C20 H19 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 382.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one |
| OpenEye OEToolkits | 1.7.6 | (4aS,10S,10aR)-2'-azanyl-8-(2-fluoranylpyridin-3-yl)-3'-methyl-spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ncccc1c5cc3c(OC4CCCOC4C32N=C(N)N(C2=O)C)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-10-11(12-4-2-8-23-17(12)21)6-7-14(13)28-15-5-3-9-27-16(15)20/h2,4,6-8,10,15-16H,3,5,9H2,1H3,(H2,22,24)/t15-,16-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | GZRDWAATBYKNGI-FTRWYGJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=N[C@@]2([C@H]3OCCC[C@@H]3Oc4ccc(cc24)c5cccnc5F)C1=O)N |
| SMILES | CACTVS | 3.385 | CN1C(=N[C]2([CH]3OCCC[CH]3Oc4ccc(cc24)c5cccnc5F)C1=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1C(=O)[C@@]2(c3cc(ccc3O[C@@H]4[C@@H]2OCCC4)c5cccnc5F)N=C1N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(=O)C2(c3cc(ccc3OC4C2OCCC4)c5cccnc5F)N=C1N |
