C123H115F7N6Na12O43P6 — CID 160810117
dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (PubChem CID 160810117) has the molecular formula C123H115F7N6Na12O43P6 and a molecular weight of 2959.98 g/mol. Its IUPAC name is dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.
| Compound Name | dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate |
|---|---|
| PubChem CID | 160810117 |
| Molecular Formula | C123H115F7N6Na12O43P6 |
| Molecular Weight | 2959.98 g/mol |
| Exact Mass | 2958.41 |
| IUPAC Name | dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate |
| SMILES | CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3F)cn(COP(=O)([O-])[O-])c12.CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3OC)cn(COP(=O)([O-])[O-])c12.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CC4)ccc(F)c3c2=O)cc1.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CCC4)ccc(F)c3c2=O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |
| InChI | InChI=1S/C22H23FNO7P.C21H21FNO7P.C21H23FNO7P.C20H20F2NO7P.C20H21FNO8P.C19H19FNO7P.12Na/c1-29-16-7-5-15(6-8-16)17-11-24(13-31-32(26,27)28)21-19(30-12-14-3-2-4-14)10-9-18(23)20(21)22(17)25;1-28-15-6-4-14(5-7-15)16-10-23(12-30-31(25,26)27)20-18(29-11-13-2-3-13)9-8-17(22)19(20)21(16)24;1-3-11-29-18-10-9-17(22)19-20(18)23(13-30-31(25,26)27)12-16(21(19)24)14-5-7-15(8-6-14)28-4-2;1-3-8-29-17-7-6-15(21)18-19(17)23(11-30-31(25,26)27)10-14(20(18)24)13-5-4-12(28-2)9-16(13)22;1-4-29-16-8-7-15(21)18-19(16)22(11-30-31(24,25)26)10-14(20(18)23)13-6-5-12(27-2)9-17(13)28-3;1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12;;;;;;;;;;;;/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28);4-10,13H,2-3,11-12H2,1H3,(H2,25,26,27);5-10,12H,3-4,11,13H2,1-2H3,(H2,25,26,27);4-7,9-10H,3,8,11H2,1-2H3,(H2,25,26,27);5-10H,4,11H2,1-3H3,(H2,24,25,26);4-10H,3,11H2,1-2H3,(H2,23,24,25);;;;;;;;;;;;/q;;;;;;12*+1/p-12 |
| InChIKey | ZBBWEJGVGRPDHE-UHFFFAOYSA-B |
| XLogP | -21.36 |
| TPSA | 686.51 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 197 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2959.98 |
| LogP ≤ 5 | -21.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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