I04
Summary
| Name: | N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE |
| Formula: | C27 H27 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 506.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(3R,4R)-4-[({4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C(=O)NC4CCCNCC4NC(=O)c3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4 |
| SMILES | CACTVS | 3.341 | COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccncc4)O |
| InChI | InChI | 1.03 | InChI=1S/C27H27FN4O5/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36)/t19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | KGSQEYHTCBVKAX-WOJBJXKFSA-N |
