Q4F
Summary
| Name: | 1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one |
| Formula: | C14 H17 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 264.751 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S},4~{S})-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)N1CC2CC1CN2Cc1cccc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C14H17ClN2O/c1-10(18)17-9-13-6-14(17)8-16(13)7-11-3-2-4-12(15)5-11/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1 |
| InChIKey | InChI | 1.06 | YIAJPHRNXAQOJC-KBPBESRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | CC(=O)N1C[CH]2C[CH]1CN2Cc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(c3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CC2CC1CN2Cc3cccc(c3)Cl |
