5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C27H27N3O6 — CID 42893307

About 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 42893307) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 42893307
• Molecular Formula: C27H27N3O6
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.19
• IUPAC Name: 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: CC1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C27H27N3O6/c1-27(23-15-18-6-2-3-8-20(18)36-23)25(32)30(26(33)28-27)16-24(31)29-11-4-7-19(29)17-9-10-21-22(14-17)35-13-5-12-34-21/h2-3,6,8-10,14-15,19H,4-5,7,11-13,16H2,1H3,(H,28,33)
• InChIKey: PSJHOHOEVXBCEQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 42893307) is 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is CC1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)C1=O.

What is the InChIKey of 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is PSJHOHOEVXBCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-27(23-15-18-6-2-3-8-20(18)36-23)25(32)30(26(33)28-27)16-24(31)29-11-4-7-19(29)17-9-10-21-22(14-17)35-13-5-12-34-21/h2-3,6,8-10,14-15,19H,4-5,7,11-13,16H2,1H3,(H,28,33).

What are the key properties of 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 489.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-2-yl)-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 42893307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).