ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C29H25BrFN3O6 — CID 143931657

About ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 143931657) has the molecular formula C29H25BrFN3O6 and a molecular weight of 610.44 g/mol. Its IUPAC name is ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 143931657
• Molecular Formula: C29H25BrFN3O6
• Molecular Weight: 610.44 g/mol
• Exact Mass: 609.09
• IUPAC Name: ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(CC3=CCC(F)C=C3)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O
• InChI: InChI=1S/C29H25BrFN3O6/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37/h3-4,6-10,15,18,35H,2,5,11-14H2,1H3
• InChIKey: AVSLXTNTTPYFAD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	4.49
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 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 143931657) is ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

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

The canonical SMILES for ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(CC3=CCC(F)C=C3)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O.

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

The InChIKey is AVSLXTNTTPYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFN3O6/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37/h3-4,6-10,15,18,35H,2,5,11-14H2,1H3.

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

ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 610.44 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 143931657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).