B1Q
Summary
| Name: | (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one |
| Formula: | C20 H28 F N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 377.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (4S)-1-[(2S,3S,5R,11bS)-2-azanyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N4C[C@@H](CF)CC4=O |
| SMILES | CACTVS | 3.352 | COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](CF)CC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)N4C[C@H](CC4=O)CF)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | COc1cc2c(cc1OC)C3CC(C(CN3CC2)N4CC(CC4=O)CF)N |
| InChI | InChI | 1.03 | InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | GUYMHFIHHOEFOA-ZCPGHIKRSA-N |
