A1BIR
Summary
| Name: | (3aS,12bR)-asenapine |
| Synonyms: | (3aS,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole |
| Formula: | C17 H16 Cl N O |
| Formal charge: | 0 |
| Formula weight: | 285.768 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3aS,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R},6~{S})-9-chloranyl-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc2C3CN(C)CC3c3ccccc3Oc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | VSWBSWWIRNCQIJ-LSDHHAIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H]2[C@H](C1)c3cc(Cl)ccc3Oc4ccccc24 |
| SMILES | CACTVS | 3.385 | CN1C[CH]2[CH](C1)c3cc(Cl)ccc3Oc4ccccc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1C[C@H]2c3ccccc3Oc4ccc(cc4[C@H]2C1)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1CC2c3ccccc3Oc4ccc(cc4C2C1)Cl |
