A1C5F
Summary
| Name: | (11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine |
| Formula: | C17 H23 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 378.857 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine |
| OpenEye OEToolkits | 3.1.0.0 | (11~{R})-14-chloranyl-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.0^{3,7}]heptadeca-1(17),3,6,13,15-pentaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cnc2Nc3c(nn(C4CCOCC4)c3C)OCCC(C)Nc1n2 |
| InChI | InChI | 1.06 | InChI=1S/C17H23ClN6O2/c1-10-3-8-26-16-14(21-17-19-9-13(18)15(20-10)22-17)11(2)24(23-16)12-4-6-25-7-5-12/h9-10,12H,3-8H2,1-2H3,(H2,19,20,21,22)/t10-/m1/s1 |
| InChIKey | InChI | 1.06 | MHIVIDVKOKUVET-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCOc2nn(C3CCOCC3)c(C)c2Nc4ncc(Cl)c(N1)n4 |
| SMILES | CACTVS | 3.385 | C[CH]1CCOc2nn(C3CCOCC3)c(C)c2Nc4ncc(Cl)c(N1)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c(nn1C3CCOCC3)OCC[C@H](Nc4c(cnc(n4)N2)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c(nn1C3CCOCC3)OCCC(Nc4c(cnc(n4)N2)Cl)C |
