A1JU8
Summary
| Name: | (6~{S})-4-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol |
| Synonyms: | HYDROXYETHYLAMINE BACE INHIBITOR |
| Formula: | C34 H33 F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 618.645 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S})-4-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H33F3N4O4/c1-3-20-6-4-7-21-12-23(42)13-24(27(20)21)28-26(36)14-25-30(29(28)37)38-32(39-31(25)40-10-11-44-18-33(2,43)17-40)45-19-34-8-5-9-41(34)16-22(35)15-34/h1,4,6-7,12-14,22,42-43H,5,8-11,15-19H2,2H3/t22-,33+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | UERGQYZQAGWKGR-VSIASWRFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(O)COCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(C#C)c67 |
| SMILES | CACTVS | 3.385 | C[C]1(O)COCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(c(F)cc25)c6cc(O)cc7cccc(C#C)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CN(CCOC1)c2c3cc(c(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(ccc7)C#C)O)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(CCOC1)c2c3cc(c(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cc(cc7c6c(ccc7)C#C)O)F)O |
