8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide

C28H22BrFN4O6 — CID 59158276

About 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide

8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 59158276) has the molecular formula C28H22BrFN4O6 and a molecular weight of 609.41 g/mol. Its IUPAC name is 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
• PubChem CID: 59158276
• Molecular Formula: C28H22BrFN4O6
• Molecular Weight: 609.41 g/mol
• Exact Mass: 608.07
• IUPAC Name: 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
• SMILES: O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCN2C(=O)c3ccccc3C2=O)c1=O
• InChI: InChI=1S/C28H22BrFN4O6/c29-21-16(13-15-5-7-17(30)8-6-15)14-32-22-23(21)33(28(40)20(24(22)36)25(37)31-9-12-35)10-11-34-26(38)18-3-1-2-4-19(18)27(34)39/h1-8,14,35-36H,9-13H2,(H,31,37)
• InChIKey: KWTJIYDMOYETCU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
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 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide?

The IUPAC name of 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide (CID 59158276) is 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide.

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

The canonical SMILES for 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide is O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCN2C(=O)c3ccccc3C2=O)c1=O.

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

The InChIKey is KWTJIYDMOYETCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN4O6/c29-21-16(13-15-5-7-17(30)8-6-15)14-32-22-23(21)33(28(40)20(24(22)36)25(37)31-9-12-35)10-11-34-26(38)18-3-1-2-4-19(18)27(34)39/h1-8,14,35-36H,9-13H2,(H,31,37).

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

8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 609.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 59158276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).