ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C29H25BrFN3O6 — CID 91312047

About ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 91312047) has the molecular formula C29H25BrFN3O6 and a molecular weight of 610.44 g/mol. Its IUPAC name is ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 91312047
• Molecular Formula: C29H25BrFN3O6
• Molecular Weight: 610.44 g/mol
• Exact Mass: 609.09
• IUPAC Name: ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: C=C(C=CC(F)=CC)Cc1cnc2c(O)c(C(=O)OCC)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c2c1Br
• InChI: InChI=1S/C29H25BrFN3O6/c1-4-18(31)11-10-16(3)14-17-15-32-23-24(22(17)30)33(28(38)21(25(23)35)29(39)40-5-2)12-13-34-26(36)19-8-6-7-9-20(19)27(34)37/h4,6-11,15,35H,3,5,12-14H2,1-2H3
• InChIKey: BVCNYURBQNZNFT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 91312047) is ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is C=C(C=CC(F)=CC)Cc1cnc2c(O)c(C(=O)OCC)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c2c1Br.

What is the InChIKey of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The InChIKey is BVCNYURBQNZNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFN3O6/c1-4-18(31)11-10-16(3)14-17-15-32-23-24(22(17)30)33(28(38)21(25(23)35)29(39)40-5-2)12-13-34-26(36)19-8-6-7-9-20(19)27(34)37/h4,6-11,15,35H,3,5,12-14H2,1-2H3.

What are the key properties of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 610.44 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 91312047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).