5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C29H24FN3O5 — CID 90902772

About 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90902772) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 90902772
• Molecular Formula: C29H24FN3O5
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(c3cc4c(o3)C=C(c3ccccc3F)CCC=C4)NC(=O)NC1=O)C2
• InChI: InChI=1S/C29H24FN3O5/c1-37-20-11-10-19-15-33(26(34)22(19)14-20)16-29(27(35)31-28(36)32-29)25-13-18-7-3-2-6-17(12-24(18)38-25)21-8-4-5-9-23(21)30/h3-5,7-14H,2,6,15-16H2,1H3,(H2,31,32,35,36)
• InChIKey: IYPPRNJCZFHJTR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90902772) is 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(c3cc4c(o3)C=C(c3ccccc3F)CCC=C4)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is IYPPRNJCZFHJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5/c1-37-20-11-10-19-15-33(26(34)22(19)14-20)16-29(27(35)31-28(36)32-29)25-13-18-7-3-2-6-17(12-24(18)38-25)21-8-4-5-9-23(21)30/h3-5,7-14H,2,6,15-16H2,1H3,(H2,31,32,35,36).

What are the key properties of 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 513.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(2-fluorophenyl)-6,7-dihydrocycloocta[b]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90902772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).