A1ACK
Summary
| Name: | (3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one |
| Formula: | C15 H18 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 258.316 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-1,2,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCC2CCN(CCC12)C(=O)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C15H18N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,18)/t12-,13+/m1/s1 |
| InChIKey | InChI | 1.06 | AAXSMHTZGVMTFZ-OLZOCXBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | O=C1NC[CH]2CCN(CC[CH]12)C(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)N2CCC3CNC(=O)C3CC2 |
