ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C24H24BrFN2O6 — CID 59158433

About ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 59158433) has the molecular formula C24H24BrFN2O6 and a molecular weight of 535.37 g/mol. Its IUPAC name is ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 59158433
• Molecular Formula: C24H24BrFN2O6
• Molecular Weight: 535.37 g/mol
• Exact Mass: 534.08
• IUPAC Name: ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O
• InChI: InChI=1S/C24H24BrFN2O6/c1-4-32-23(31)17-21(29)19-20(28(22(17)30)11-16-12-33-24(2,3)34-16)18(25)14(10-27-19)9-13-5-7-15(26)8-6-13/h5-8,10,16,29H,4,9,11-12H2,1-3H3/t16-/m1/s1
• InChIKey: ZQIZMMNQQWPJNI-MRXNPFEDSA-N
• XLogP: 3.92
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.37
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 59158433) is ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O.

What is the InChIKey of ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The InChIKey is ZQIZMMNQQWPJNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24BrFN2O6/c1-4-32-23(31)17-21(29)19-20(28(22(17)30)11-16-12-33-24(2,3)34-16)18(25)14(10-27-19)9-13-5-7-15(26)8-6-13/h5-8,10,16,29H,4,9,11-12H2,1-3H3/t16-/m1/s1.

What are the key properties of ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 535.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59158433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).