A1AVG
Summary
| Name: | {5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone |
| Formula: | C28 H35 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 522.614 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone |
| OpenEye OEToolkits | 2.0.7 | [5-fluoranyl-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]-[(1~{S},5~{R})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(CC1)CN1CCC2(CC1)CN(C2)c1ncnnc1Oc1ccc(F)cc1C(=O)N1C2CCC1COC2 |
| InChI | InChI | 1.06 | InChI=1S/C28H35FN6O3/c1-27(6-7-27)15-33-10-8-28(9-11-33)16-34(17-28)24-25(32-31-18-30-24)38-23-5-2-19(29)12-22(23)26(36)35-20-3-4-21(35)14-37-13-20/h2,5,12,18,20-21H,3-4,6-11,13-17H2,1H3/t20-,21+ |
| InChIKey | InChI | 1.06 | DBKDYJJSZDWBCU-OYRHEFFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O)N6[C@H]7CC[C@@H]6COC7 |
| SMILES | CACTVS | 3.385 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O)N6[CH]7CC[CH]6COC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5C(=O)N6[C@@H]7CC[C@H]6COC7)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5C(=O)N6C7CCC6COC7)F |
