A1BZ6
Summary
| Name: | 5-({(2R)-1-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]propan-2-yl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C28 H28 Cl F3 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 576.995 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-({(2R)-1-[4-({[3-chloro-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]propan-2-yl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[[(2~{R})-1-[4-[[3-chloranyl-4-(trifluoromethyloxy)phenyl]methylamino]butoxy]propan-2-yl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)Oc1ccc(cc1Cl)CNCCCCOCC(C)Nc1nc2cc(ccc2c2cnccc12)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C28H28ClF3N4O4/c1-17(16-39-11-3-2-9-33-14-18-4-7-25(23(29)12-18)40-28(30,31)32)35-26-21-8-10-34-15-22(21)20-6-5-19(27(37)38)13-24(20)36-26/h4-8,10,12-13,15,17,33H,2-3,9,11,14,16H2,1H3,(H,35,36)(H,37,38)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | JOQWRLVZVPMTGG-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc3c4cnccc24)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](COCCCCNCc1ccc(OC(F)(F)F)c(Cl)c1)Nc2nc3cc(ccc3c4cnccc24)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](COCCCCNCc1ccc(c(c1)Cl)OC(F)(F)F)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(COCCCCNCc1ccc(c(c1)Cl)OC(F)(F)F)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O |
