A1AVF
Summary
| Name: | (1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one |
| Formula: | C27 H33 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 492.588 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one |
| OpenEye OEToolkits | 2.0.7 | (1~{R},5~{R})-2-[[5-fluoranyl-2-[[5-[7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexan-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CC2CC2N1Cc1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2)CC2(C)CC2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C27H33FN6O2/c1-26(4-5-26)14-32-8-6-27(7-9-32)15-33(16-27)24-25(31-30-17-29-24)36-22-3-2-20(28)10-19(22)13-34-21-11-18(21)12-23(34)35/h2-3,10,17-18,21H,4-9,11-16H2,1H3/t18-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | LRPNEYBAGFSHDQ-WIYYLYMNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[C@@H]7C[C@@H]7CC6=O |
| SMILES | CACTVS | 3.385 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5CN6[CH]7C[CH]7CC6=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6[C@@H]7C[C@@H]7CC6=O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6C7CC7CC6=O)F |
