(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C26H24FN3O5 — CID 41236591

About (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 41236591) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 41236591
• Molecular Formula: C26H24FN3O5
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.17
• IUPAC Name: (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1-c1cccc(F)c1
• InChI: InChI=1S/C26H24FN3O5/c1-15-11-20(16(2)30(15)19-6-4-5-18(27)13-19)21(31)14-29-24(32)26(3,28-25(29)33)17-7-8-22-23(12-17)35-10-9-34-22/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,33)/t26-/m0/s1
• InChIKey: CKOITWYHHPTHCR-SANMLTNESA-N
• XLogP: 3.65
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 41236591) is (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1-c1cccc(F)c1.

What is the InChIKey of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is CKOITWYHHPTHCR-SANMLTNESA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-15-11-20(16(2)30(15)19-6-4-5-18(27)13-19)21(31)14-29-24(32)26(3,28-25(29)33)17-7-8-22-23(12-17)35-10-9-34-22/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,33)/t26-/m0/s1.

What are the key properties of (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 477.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 41236591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).