3UX
Summary
| Name: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one |
| Formula: | C21 H21 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 396.415 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one |
| OpenEye OEToolkits | 1.7.6 | (4aR,10S,10aS)-2'-azanyl-8-(2-fluoranylpyridin-3-yl)-3',4a-dimethyl-spiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,5'-imidazole]-4'-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(N)N(C3=O)C)C)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | RYCBSDWTFORSET-UIFIKXQLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=N[C@@]2([C@@H]3OCCC[C@@]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N |
| SMILES | CACTVS | 3.385 | CN1C(=N[C]2([CH]3OCCC[C]3(C)Oc4ccc(cc24)c5cccnc5F)C1=O)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@]12CCCO[C@H]1[C@@]3(c4cc(ccc4O2)c5cccnc5F)C(=O)N(C(=N3)N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCCOC1C3(c4cc(ccc4O2)c5cccnc5F)C(=O)N(C(=N3)N)C |
