A1BZU
Summary
| Name: | 5-[(2-{4-[({3-[(1,3-oxazol-5-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide |
| Formula: | C31 H31 F3 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 608.611 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-[(2-{4-[({3-[(1,3-oxazol-5-yl)methyl]-5-(trifluoromethoxy)phenyl}methyl)amino]butoxy}ethyl)amino]benzo[c][2,6]naphthyridine-8-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC(=O)c1ccc2c3cnccc3c(nc2c1)NCCOCCCCNCc1cc(cc(OC(F)(F)F)c1)Cc1cnco1 |
| InChI | InChI | 1.06 | InChI=1S/C31H31F3N6O4/c32-31(33,34)44-23-12-20(13-24-17-38-19-43-24)11-21(14-23)16-36-6-1-2-9-42-10-8-39-30-26-5-7-37-18-27(26)25-4-3-22(29(35)41)15-28(25)40-30/h3-5,7,11-12,14-15,17-19,36H,1-2,6,8-10,13,16H2,(H2,35,41)(H,39,40) |
| InChIKey | InChI | 1.06 | MTIHHEYRFCWOGO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4ocnc4)cc(OC(F)(F)F)c3)c5ccncc25 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cc(Cc4ocnc4)cc(OC(F)(F)F)c3)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)Cc5cnco5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C(=O)N)nc(c3c2cncc3)NCCOCCCCNCc4cc(cc(c4)OC(F)(F)F)Cc5cnco5 |
