W27
Summary
| Name: | 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one |
| Formula: | C12 H14 N2 O |
| Formal charge: | 0 |
| Formula weight: | 202.252 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S},9~{R})-6,12-diazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-12-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cccc2c1CC3CCC2N3C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | VZERDZVLLIAWDV-SKDRFNHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1[CH]2CC[CH]1c3cccnc3C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1[C@@H]2CC[C@H]1c3cccnc3C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1C2CCC1c3cccnc3C2 |
