methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate

C68H64F3N7O17 — CID 159509945

About methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate

methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate (PubChem CID 159509945) has the molecular formula C68H64F3N7O17 and a molecular weight of 1308.29 g/mol. Its IUPAC name is methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate
• PubChem CID: 159509945
• Molecular Formula: C68H64F3N7O17
• Molecular Weight: 1308.29 g/mol
• Exact Mass: 1307.43
• IUPAC Name: methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate
• SMILES: CCOC(=O)CC(=O)Nc1nc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)c1cc(C(=O)NC(C)(C)CO)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NC(C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O
• InChI: InChI=1S/C23H21FN2O6.C23H23FN2O5.C22H20FN3O6/c1-12(22(29)31-2)26-21(28)17-10-18(23(30)32-3)20(27)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-23(2,12-27)26-21(29)17-10-18(22(30)31-3)20(28)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-3-32-17(28)10-16(27)25-21-15-9-13(8-12-4-6-14(23)7-5-12)11-24-18(15)20(29)19(26-21)22(30)31-2/h4-7,9-12,27H,8H2,1-3H3,(H,26,28);4-7,9-11,27-28H,8,12H2,1-3H3,(H,26,29);4-7,9,11,29H,3,8,10H2,1-2H3,(H,25,26,27)
• InChIKey: MALVRLAWBOPGEN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 351.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1308.29
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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 methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?

The IUPAC name of methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate (CID 159509945) is methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate.

What is the SMILES notation for methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?

The canonical SMILES for methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate is CCOC(=O)CC(=O)Nc1nc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.COC(=O)c1cc(C(=O)NC(C)(C)CO)c2cc(Cc3ccc(F)cc3)cnc2c1O.COC(=O)c1cc(C(=O)NC(C)C(=O)OC)c2cc(Cc3ccc(F)cc3)cnc2c1O.

What is the InChIKey of methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?

The InChIKey is MALVRLAWBOPGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6.C23H23FN2O5.C22H20FN3O6/c1-12(22(29)31-2)26-21(28)17-10-18(23(30)32-3)20(27)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-23(2,12-27)26-21(29)17-10-18(22(30)31-3)20(28)19-16(17)9-14(11-25-19)8-13-4-6-15(24)7-5-13;1-3-32-17(28)10-16(27)25-21-15-9-13(8-12-4-6-14(23)7-5-12)11-24-18(15)20(29)19(26-21)22(30)31-2/h4-7,9-12,27H,8H2,1-3H3,(H,26,28);4-7,9-11,27-28H,8,12H2,1-3H3,(H,26,29);4-7,9,11,29H,3,8,10H2,1-2H3,(H,25,26,27).

What are the key properties of methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate?

methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate has a molecular weight of 1308.29 g/mol, XLogP of 8.45, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3-ethoxy-3-oxopropanoyl)amino]-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]quinoline-7-carboxylate;methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]quinoline-7-carboxylate is sourced from PubChem (CID 159509945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).