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

C31H20BrFN4O4 — CID 126308053

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126308053) has the molecular formula C31H20BrFN4O4 and a molecular weight of 611.43 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126308053
• Molecular Formula: C31H20BrFN4O4
• Molecular Weight: 611.43 g/mol
• Exact Mass: 610.07
• IUPAC Name: 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1)Nc1ccccc1F
• InChI: InChI=1S/C31H20BrFN4O4/c32-21-11-14-27-20(15-21)16-28(41-27)30-36-25-7-3-1-5-23(25)31(39)37(30)34-17-19-9-12-22(13-10-19)40-18-29(38)35-26-8-4-2-6-24(26)33/h1-17H,18H2,(H,35,38)
• InChIKey: BTIJYEFDZBRILA-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.43
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126308053) is 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1ccc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1)Nc1ccccc1F.

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

The InChIKey is BTIJYEFDZBRILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrFN4O4/c32-21-11-14-27-20(15-21)16-28(41-27)30-36-25-7-3-1-5-23(25)31(39)37(30)34-17-19-9-12-22(13-10-19)40-18-29(38)35-26-8-4-2-6-24(26)33/h1-17H,18H2,(H,35,38).

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

2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 611.43 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126308053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).