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

C29H25BrFN3O6 — CID 91561008

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

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (PubChem CID 91561008) has the molecular formula C29H25BrFN3O6 and a molecular weight of 610.44 g/mol. Its IUPAC name is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• PubChem CID: 91561008
• Molecular Formula: C29H25BrFN3O6
• Molecular Weight: 610.44 g/mol
• Exact Mass: 609.09
• IUPAC Name: ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(CCn2c(O)c3ccccc3cc2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O
• InChI: InChI=1S/C29H25BrFN3O6/c1-2-40-29(39)22-26(36)24-25(23(30)18(15-32-24)13-16-7-9-19(31)10-8-16)34(28(22)38)12-11-33-21(35)14-17-5-3-4-6-20(17)27(33)37/h3-10,14-15,22,26,36-37H,2,11-13H2,1H3
• InChIKey: VJXCGNSVPGUZAJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 121.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (CID 91561008) is ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

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

The canonical SMILES for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is CCOC(=O)C1C(=O)N(CCn2c(O)c3ccccc3cc2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.

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

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

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

ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate has a molecular weight of 610.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 91561008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).