R68
Summary
| Name: | N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE |
| Formula: | C33 H38 F N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 587.684 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3R,4R)-4-({[4-({3-[(2R)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxyphenyl}carbonyl)phenyl]carbonyl}amino)azepan-3-yl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4R)-4-[[4-[3-[(2R)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxy-phenyl]carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3c(O)ccc(c3F)C4NCCCC4(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CCCN[C@H]1c2ccc(O)c(c2F)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 |
| SMILES | CACTVS | 3.341 | CC1(C)CCCN[CH]1c2ccc(O)c(c2F)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCCN[C@H]1c2ccc(c(c2F)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCCNC1c2ccc(c(c2F)C(=O)c3ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C |
| InChI | InChI | 1.03 | InChI=1S/C33H38FN5O4/c1-33(2)14-4-16-37-30(33)23-10-11-26(40)27(28(23)34)29(41)20-6-8-21(9-7-20)31(42)38-24-5-3-15-36-19-25(24)39-32(43)22-12-17-35-18-13-22/h6-13,17-18,24-25,30,36-37,40H,3-5,14-16,19H2,1-2H3,(H,38,42)(H,39,43)/t24-,25-,30+/m1/s1 |
| InChIKey | InChI | 1.03 | LLDRWTNKJQFSDC-KQZWIPHESA-N |
