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

C32H22BrFN4O5 — CID 126285877

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126285877) has the molecular formula C32H22BrFN4O5 and a molecular weight of 641.45 g/mol. Its IUPAC name is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126285877
• Molecular Formula: C32H22BrFN4O5
• Molecular Weight: 641.45 g/mol
• Exact Mass: 640.08
• IUPAC Name: 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C32H22BrFN4O5/c1-41-27-15-20(22(33)16-28(27)42-18-30(39)36-25-12-6-4-10-23(25)34)17-35-38-31(29-14-19-8-2-7-13-26(19)43-29)37-24-11-5-3-9-21(24)32(38)40/h2-17H,18H2,1H3,(H,36,39)
• InChIKey: JNFAVSDXDDIMTB-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.45
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126285877) is 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F.

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

The InChIKey is JNFAVSDXDDIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrFN4O5/c1-41-27-15-20(22(33)16-28(27)42-18-30(39)36-25-12-6-4-10-23(25)34)17-35-38-31(29-14-19-8-2-7-13-26(19)43-29)37-24-11-5-3-9-21(24)32(38)40/h2-17H,18H2,1H3,(H,36,39).

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

2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 641.45 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126285877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).