A1BLX
Summary
| Name: | (4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione |
| Formula: | C23 H21 F N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 440.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione |
| OpenEye OEToolkits | 3.1.0.0 | (4~{S},7~{R})-4-(3-ethoxy-5-nitro-4-oxidanyl-phenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=N(=O)c1cc(cc(OCC)c1O)C1CC(=O)NC=2CC(CC(=O)C1=2)c1ccc(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H21FN2O6/c1-2-32-20-10-14(8-18(23(20)29)26(30)31)16-11-21(28)25-17-7-13(9-19(27)22(16)17)12-3-5-15(24)6-4-12/h3-6,8,10,13,16,29H,2,7,9,11H2,1H3,(H,25,28)/t13-,16+/m1/s1 |
| InChIKey | InChI | 1.06 | ZIQMAORRANWURA-CJNGLKHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(cc(c1O)[N](=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | CCOc1cc(cc(c1O)[N](=O)=O)[CH]2CC(=O)NC3=C2C(=O)C[CH](C3)c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCOc1cc(cc(c1O)N(=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOc1cc(cc(c1O)N(=O)=O)C2CC(=O)NC3=C2C(=O)CC(C3)c4ccc(cc4)F |
