1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate

C130H140BrF6N13O24 — CID 158545051

About 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate

1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate (PubChem CID 158545051) has the molecular formula C130H140BrF6N13O24 and a molecular weight of 2462.51 g/mol. Its IUPAC name is 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate
• PubChem CID: 158545051
• Molecular Formula: C130H140BrF6N13O24
• Molecular Weight: 2462.51 g/mol
• Exact Mass: 2459.92
• IUPAC Name: 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate
• SMILES: CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)C(O)CC2.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCC2.CCOC(=O)CC(=O)N1CCCc2c(Cc3ccc(F)cc3)cnc(C(=O)OC(C)C)c21.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3.O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3
• InChI: InChI=1S/C24H29FN2O5.C24H27FN2O5.C21H24BrFN2O4.C21H20FN3O4.C21H19FN2O4.C19H21FN2O2/c1-14(2)31-22(29)20-21-18(10-11-19(28)27(21)23(30)32-24(3,4)5)16(13-26-20)12-15-6-8-17(25)9-7-15;1-4-31-21(29)13-20(28)27-11-5-6-19-17(12-16-7-9-18(25)10-8-16)14-26-22(23(19)27)24(30)32-15(2)3;1-12(2)28-19(26)18-17(25-20(27)29-21(3,4)5)16(22)14(11-24-18)10-13-6-8-15(23)9-7-13;22-14-5-3-12(4-6-14)10-13-11-24-17-18-15(13)2-1-8-25(18)21(29)16(19(17)27)20(28)23-7-9-26;1-2-28-21(27)16-19(25)17-18-15(4-3-9-24(18)20(16)26)13(11-23-17)10-12-5-7-14(22)8-6-12;1-12(2)24-19(23)18-17-16(4-3-9-21-17)14(11-22-18)10-13-5-7-15(20)8-6-13/h6-9,13-14,19,28H,10-12H2,1-5H3;7-10,14-15H,4-6,11-13H2,1-3H3;6-9,11-12H,10H2,1-5H3,(H,25,27);3-6,11,26-27H,1-2,7-10H2,(H,23,28);5-8,11,25H,2-4,9-10H2,1H3;5-8,11-12,21H,3-4,9-10H2,1-2H3
• InChIKey: HOZVDBGPHJCYAI-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 489.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2462.51
LogP ≤ 5	21.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate?

The IUPAC name of 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate (CID 158545051) is 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate.

What is the SMILES notation for 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate?

The canonical SMILES for 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1N(C(=O)OC(C)(C)C)C(O)CC2.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c2c1NCCC2.CCOC(=O)CC(=O)N1CCCc2c(Cc3ccc(F)cc3)cnc(C(=O)OC(C)C)c21.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3.O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCC3.

What is the InChIKey of 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate?

The InChIKey is HOZVDBGPHJCYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5.C24H27FN2O5.C21H24BrFN2O4.C21H20FN3O4.C21H19FN2O4.C19H21FN2O2/c1-14(2)31-22(29)20-21-18(10-11-19(28)27(21)23(30)32-24(3,4)5)16(13-26-20)12-15-6-8-17(25)9-7-15;1-4-31-21(29)13-20(28)27-11-5-6-19-17(12-16-7-9-18(25)10-8-16)14-26-22(23(19)27)24(30)32-15(2)3;1-12(2)28-19(26)18-17(25-20(27)29-21(3,4)5)16(22)14(11-24-18)10-13-6-8-15(23)9-7-13;22-14-5-3-12(4-6-14)10-13-11-24-17-18-15(13)2-1-8-25(18)21(29)16(19(17)27)20(28)23-7-9-26;1-2-28-21(27)16-19(25)17-18-15(4-3-9-24(18)20(16)26)13(11-23-17)10-12-5-7-14(22)8-6-12;1-12(2)24-19(23)18-17-16(4-3-9-21-17)14(11-22-18)10-13-5-7-15(20)8-6-13/h6-9,13-14,19,28H,10-12H2,1-5H3;7-10,14-15H,4-6,11-13H2,1-3H3;6-9,11-12H,10H2,1-5H3,(H,25,27);3-6,11,26-27H,1-2,7-10H2,(H,23,28);5-8,11,25H,2-4,9-10H2,1H3;5-8,11-12,21H,3-4,9-10H2,1-2H3.

What are the key properties of 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate?

1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate has a molecular weight of 2462.51 g/mol, XLogP of 21.67, 29 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 8-O-propan-2-yl 5-[(4-fluorophenyl)methyl]-2-hydroxy-3,4-dihydro-2H-1,7-naphthyridine-1,8-dicarboxylate;ethyl 8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;propan-2-yl 1-(3-ethoxy-3-oxopropanoyl)-5-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1,7-naphthyridine-8-carboxylate;propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate is sourced from PubChem (CID 158545051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).