A1C5H
Summary
| Name: | (10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine |
| Formula: | C17 H19 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 396.367 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine |
| OpenEye OEToolkits | 3.1.0.0 | (10~{S},14~{S})-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.0^{3,7}.0^{10,14}]icosa-1(20),3(7),5,16,18-pentaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1cnc2Nc3c(OCC4COCC4Nc1n2)c(C)nn3C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C17H19F3N6O2/c1-8-13-15(26(25-8)10-2-3-10)24-16-21-4-11(17(18,19)20)14(23-16)22-12-7-27-5-9(12)6-28-13/h4,9-10,12H,2-3,5-7H2,1H3,(H2,21,22,23,24)/t9-,12+/m0/s1 |
| InChIKey | InChI | 1.06 | DVQWRJICPNPVFF-JOYOIKCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(C2CC2)c3Nc4ncc(c(N[C@@H]5COC[C@H]5COc13)n4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1nn(C2CC2)c3Nc4ncc(c(N[CH]5COC[CH]5COc13)n4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c(n(n1)C3CC3)Nc4ncc(c(n4)N[C@@H]5COC[C@H]5CO2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c(n(n1)C3CC3)Nc4ncc(c(n4)NC5COCC5CO2)C(F)(F)F |
