2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide

C26H20BrFI2N4O3 — CID 126321802

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126321802) has the molecular formula C26H20BrFI2N4O3 and a molecular weight of 789.18 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126321802
• Molecular Formula: C26H20BrFI2N4O3
• Molecular Weight: 789.18 g/mol
• Exact Mass: 787.88
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)Nc2ccccc2F)c(I)c1
• InChI: InChI=1S/C26H20BrFI2N4O3/c1-2-5-23-32-21-9-8-16(27)12-17(21)26(36)34(23)31-13-15-10-19(29)25(20(30)11-15)37-14-24(35)33-22-7-4-3-6-18(22)28/h3-4,6-13H,2,5,14H2,1H3,(H,33,35)
• InChIKey: OBCOEFMJONJJBQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.18
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide (CID 126321802) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)Nc2ccccc2F)c(I)c1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is OBCOEFMJONJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFI2N4O3/c1-2-5-23-32-21-9-8-16(27)12-17(21)26(36)34(23)31-13-15-10-19(29)25(20(30)11-15)37-14-24(35)33-22-7-4-3-6-18(22)28/h3-4,6-13H,2,5,14H2,1H3,(H,33,35).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 789.18 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126321802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).