5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione

C25H21F2N5O7 — CID 91314451

About 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione

5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione (PubChem CID 91314451) has the molecular formula C25H21F2N5O7 and a molecular weight of 541.47 g/mol. Its IUPAC name is 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 91314451
• Molecular Formula: C25H21F2N5O7
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.14
• IUPAC Name: 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(CC1(C3=CC4C=C(C5(C)NC(=O)NC5=O)C(F)=CC4O3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H21F2N5O7/c1-24(20(34)28-22(36)30-24)12-5-11-6-16(39-15(11)7-13(12)26)25(21(35)29-23(37)31-25)9-32-8-10-3-4-14(38-2)18(27)17(10)19(32)33/h3-7,11,15H,8-9H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)
• InChIKey: DJSPMRSBKOZUDJ-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
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-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione (CID 91314451) is 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(CC1(C3=CC4C=C(C5(C)NC(=O)NC5=O)C(F)=CC4O3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

The InChIKey is DJSPMRSBKOZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O7/c1-24(20(34)28-22(36)30-24)12-5-11-6-16(39-15(11)7-13(12)26)25(21(35)29-23(37)31-25)9-32-8-10-3-4-14(38-2)18(27)17(10)19(32)33/h3-7,11,15H,8-9H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37).

What are the key properties of 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione has a molecular weight of 541.47 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-fluoro-2-[4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-3a,7a-dihydro-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 91314451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).