5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione

C29H21FN4O6 — CID 58053849

About 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione (PubChem CID 58053849) has the molecular formula C29H21FN4O6 and a molecular weight of 540.51 g/mol. Its IUPAC name is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione
• PubChem CID: 58053849
• Molecular Formula: C29H21FN4O6
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.14
• IUPAC Name: 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(CC1(c3cc4cc5c(c(-c6cccnc6)c4o3)C(=O)CC5)NC(=O)NC1=O)C2
• InChI: InChI=1S/C29H21FN4O6/c1-39-19-7-5-16-12-34(26(36)23(16)24(19)30)13-29(27(37)32-28(38)33-29)20-10-17-9-14-4-6-18(35)21(14)22(25(17)40-20)15-3-2-8-31-11-15/h2-3,5,7-11H,4,6,12-13H2,1H3,(H2,32,33,37,38)
• InChIKey: UWEXXOVCZUFUDC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione?

The IUPAC name of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione (CID 58053849) is 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(CC1(c3cc4cc5c(c(-c6cccnc6)c4o3)C(=O)CC5)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione?

The InChIKey is UWEXXOVCZUFUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O6/c1-39-19-7-5-16-12-34(26(36)23(16)24(19)30)13-29(27(37)32-28(38)33-29)20-10-17-9-14-4-6-18(35)21(14)22(25(17)40-20)15-3-2-8-31-11-15/h2-3,5,7-11H,4,6,12-13H2,1H3,(H2,32,33,37,38).

What are the key properties of 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione?

5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione has a molecular weight of 540.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(7-oxo-8-pyridin-3-yl-5,6-dihydrocyclopenta[f][1]benzofuran-2-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 58053849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).