A1JU9
Summary
| Name: | (1~{S},5~{S},6~{R})-3-[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]-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-6-ol |
| Synonyms: | HYDROXYETHYLAMINE BACE INHIBITOR |
| Formula: | C36 H36 F3 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 643.698 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},5~{S},6~{R})-3-[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]-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-6-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H36F3N5O3/c1-4-20-7-5-8-21-11-23(45)12-24(28(20)21)29-26(38)13-25-31(30(29)39)40-33(47-19-36-9-6-10-44(36)16-22(37)14-36)41-32(25)43-17-34(2)15-27(46)35(3,18-43)42-34/h1,5,7-8,11-13,22,27,42,45-46H,6,9-10,14-19H2,2-3H3/t22-,27-,34+,35+,36+/m1/s1 |
| InChIKey | InChI | 1.06 | LGCILZYDWAHERG-KZLNXZCZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12C[C@@H](O)[C@](C)(CN(C1)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78)N2 |
| SMILES | CACTVS | 3.385 | C[C]12C[CH](O)[C](C)(CN(C1)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(c(F)cc36)c7cc(O)cc8cccc(C#C)c78)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]12C[C@H]([C@@](N1)(CN(C2)c3c4cc(c(c(c4nc(n3)OC[C@@]56CCCN5C[C@@H](C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC(C(N1)(CN(C2)c3c4cc(c(c(c4nc(n3)OCC56CCCN5CC(C6)F)F)c7cc(cc8c7c(ccc8)C#C)O)F)C)O |
