A1C5G
Summary
| Name: | (10aS,13aS)-3-cyclobutyl-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: | C18 H21 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 410.394 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (10aS,13aS)-3-cyclobutyl-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-cyclobutyl-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)nn3C1CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C18H21F3N6O2/c1-9-14-16(27(26-9)11-3-2-4-11)25-17-22-5-12(18(19,20)21)15(24-17)23-13-8-28-6-10(13)7-29-14/h5,10-11,13H,2-4,6-8H2,1H3,(H2,22,23,24,25)/t10-,13+/m0/s1 |
| InChIKey | InChI | 1.06 | HXVUAPTXSYKFBA-GXFFZTMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(C2CCC2)c3Nc4ncc(c(N[C@@H]5COC[C@H]5COc13)n4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1nn(C2CCC2)c3Nc4ncc(c(N[CH]5COC[CH]5COc13)n4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c(n(n1)C3CCC3)Nc4ncc(c(n4)N[C@@H]5COC[C@H]5CO2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2c(n(n1)C3CCC3)Nc4ncc(c(n4)NC5COCC5CO2)C(F)(F)F |
