2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide

C26H22BrFN4O4 — CID 126284249

About 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126284249) has the molecular formula C26H22BrFN4O4 and a molecular weight of 553.39 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126284249
• Molecular Formula: C26H22BrFN4O4
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.08
• IUPAC Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(OC)c1
• InChI: InChI=1S/C26H22BrFN4O4/c1-3-24-31-21-9-8-17(27)12-20(21)26(34)32(24)29-14-16-7-10-22(23(11-16)35-2)36-15-25(33)30-19-6-4-5-18(28)13-19/h4-14H,3,15H2,1-2H3,(H,30,33)
• InChIKey: CWARBZKYJISFQQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	4.77
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-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126284249) is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2cccc(F)c2)c(OC)c1.

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

The InChIKey is CWARBZKYJISFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O4/c1-3-24-31-21-9-8-17(27)12-20(21)26(34)32(24)29-14-16-7-10-22(23(11-16)35-2)36-15-25(33)30-19-6-4-5-18(28)13-19/h4-14H,3,15H2,1-2H3,(H,30,33).

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

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 553.39 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126284249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).