A1IIH
Summary
| Name: | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide |
| Formula: | C35 H41 B F2 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 674.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H41BF2N6O5/c1-23-13-24(2)43-29(23)15-28-8-7-27(44(28)36(43,37)38)9-10-31(45)39-11-12-48-30-6-4-3-5-26(30)14-25-16-34(17-25)18-41(19-34)33(47)42-20-35(21-42)22-49-32(46)40-35/h3-8,13,15,25H,9-12,14,16-22H2,1-2H3,(H,39,45)(H,40,46) |
| InChIKey | InChI | 1.06 | IREDGWRMCRGHGX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4ccccc4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C7)n3[B-]2(F)F)C |
| SMILES | CACTVS | 3.385 | CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4ccccc4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C7)n3[B-]2(F)F)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-]1(n2c(ccc2CCC(=O)NCCOc3ccccc3CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)COC(=O)N7)C=C8[N+]1=C(C=C8C)C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | [B-]1(n2c(ccc2CCC(=O)NCCOc3ccccc3CC4CC5(C4)CN(C5)C(=O)N6CC7(C6)COC(=O)N7)C=C8[N+]1=C(C=C8C)C)(F)F |
