ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C31H26F3N3O6 — CID 90947824

About ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 90947824) has the molecular formula C31H26F3N3O6 and a molecular weight of 593.56 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 90947824
• Molecular Formula: C31H26F3N3O6
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.18
• IUPAC Name: ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(CC)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O
• InChI: InChI=1S/C31H26F3N3O6/c1-3-20-18(13-17-9-11-19(32)12-10-17)14-35-24-25(20)36(29(41)23(26(24)38)30(42)43-4-2)15-31(33,34)16-37-27(39)21-7-5-6-8-22(21)28(37)40/h5-12,14,38H,3-4,13,15-16H2,1-2H3
• InChIKey: MZPDQVRKFOVIDT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 90947824) is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(CC)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.

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

The InChIKey is MZPDQVRKFOVIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O6/c1-3-20-18(13-17-9-11-19(32)12-10-17)14-35-24-25(20)36(29(41)23(26(24)38)30(42)43-4-2)15-31(33,34)16-37-27(39)21-7-5-6-8-22(21)28(37)40/h5-12,14,38H,3-4,13,15-16H2,1-2H3.

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

ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 593.56 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-8-ethyl-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 90947824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).