BR1
Summary
| Name: | (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol |
| Synonyms: | 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form |
| Formula: | C22 H25 Br N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 429.35 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol |
| OpenEye OEToolkits | 1.7.6 | (1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | LMYCIAKTMGFSLZ-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3 |
| SMILES | CACTVS | 3.370 | O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O |
