LXJ
Summary
| Name: | (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one |
| Formula: | C15 H16 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 256.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H16N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-6,8,12-13H,7,9-10H2,(H,16,18)/t12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | KCUQXPDGHOUBAD-OLZOCXBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC[C@H]2C=CN(CC[C@H]12)C(=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(=O)N2CC[C@H]3[C@@H](CNC3=O)C=C2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(=O)N2CCC3C(CNC3=O)C=C2 |
