8KA
Summary
| Name: | 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE |
| Formula: | C27 H30 F N O3 |
| Formal charge: | 0 |
| Formula weight: | 435.53 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1R,2S,3S,5R,6S,7S)-2-(4'-fluoro[1,1'-biphenyl]-4-yl)-6-hydroxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 2-[2-[4-(4-fluorophenyl)phenyl]-6-oxidanyl-2-adamantyl]-1-(3-oxidanylazetidin-1-yl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CC(O)C1)C(=O)CC4(c2ccc(cc2)c3ccc(F)cc3)C6CC5C(C(CC4C5)C6)O |
| InChI | InChI | 1.03 | InChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2/t18-,19+,21-,22+,26-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | FBTIGDUFOZJGFY-YRDUTZFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CN(C1)C(=O)C[C@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccc(cc5)c6ccc(F)cc6 |
| SMILES | CACTVS | 3.385 | O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccc(cc5)c6ccc(F)cc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C5O)CC(=O)N6CC(C6)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C5O)CC(=O)N6CC(C6)O |
