0SJ
Summary
| Name: | (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one |
| Formula: | C18 H17 Cl N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 328.793 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | AXGNYHMYSWJJSC-GXTWGEPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Clc1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3 |
| SMILES | CACTVS | 3.370 | Clc1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)Cl |
