JQX
Summary
| Name: | [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone |
| Formula: | C22 H24 Br Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 463.795 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(7~{R},9~{a}~{R})-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9~{a}-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | BKTASVDLNMGMFP-FUHWJXTLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4)Cl |
