A1L12
Summary
| Name: | 2-(2-(adamantan-1-yl)-4-ethyl-1H-imidazol-5-yl)-7-(2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl)-5-methylfuro[3,2-c]pyridin-4(5H)-one |
| Formula: | C40 H44 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 649.793 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[2-(1-adamantyl)-4-ethyl-1~{H}-imidazol-5-yl]-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H44FN3O4/c1-7-31-34(43-38(42-31)40-17-23-12-24(18-40)14-25(13-23)19-40)33-16-29-36(48-33)30(20-44(6)37(29)45)28-15-26(39(4,5)46)8-9-32(28)47-35-21(2)10-27(41)11-22(35)3/h8-11,15-16,20,23-25,46H,7,12-14,17-19H2,1-6H3,(H,42,43)/t23-,24-,25-,40- |
| InChIKey | InChI | 1.06 | HZYKAGKNCZZUQL-PLKAPHTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc([nH]c1c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O)C67CC8CC(CC(C8)C6)C7 |
| SMILES | CACTVS | 3.385 | CCc1nc([nH]c1c2oc3c(c2)C(=O)N(C)C=C3c4cc(ccc4Oc5c(C)cc(F)cc5C)C(C)(C)O)C67CC8CC(CC(C8)C6)C7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c([nH]c(n1)C23CC4CC(C2)CC(C4)C3)c5cc6c(o5)C(=CN(C6=O)C)c7cc(ccc7Oc8c(cc(cc8C)F)C)C(C)(C)O |
