2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide

C32H21BrFIN4O5 — CID 126284713

About 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126284713) has the molecular formula C32H21BrFIN4O5 and a molecular weight of 767.35 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126284713
• Molecular Formula: C32H21BrFIN4O5
• Molecular Weight: 767.35 g/mol
• Exact Mass: 765.97
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C32H21BrFIN4O5/c1-42-27-12-18(11-24(35)30(27)43-17-29(40)37-22-6-4-5-21(34)15-22)16-36-39-31(38-25-8-3-2-7-23(25)32(39)41)28-14-19-13-20(33)9-10-26(19)44-28/h2-16H,17H2,1H3,(H,37,40)
• InChIKey: GBJFUDAXNXSPDX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.35
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126284713) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is GBJFUDAXNXSPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrFIN4O5/c1-42-27-12-18(11-24(35)30(27)43-17-29(40)37-22-6-4-5-21(34)15-22)16-36-39-31(38-25-8-3-2-7-23(25)32(39)41)28-14-19-13-20(33)9-10-26(19)44-28/h2-16H,17H2,1H3,(H,37,40).

What are the key properties of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 767.35 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126284713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).