O7B
Summary
| Name: | (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one |
| Synonyms: | Palonosetron Aloxi |
| Formula: | C19 H24 N2 O |
| Formal charge: | 0 |
| Formula weight: | 296.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | CPZBLNMUGSZIPR-NVXWUHKLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5 |
| SMILES | CACTVS | 3.385 | O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN5CCC4CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5 |
