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

C24H18BrFN4O3 — CID 126287421

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

2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126287421) has the molecular formula C24H18BrFN4O3 and a molecular weight of 509.34 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126287421
• Molecular Formula: C24H18BrFN4O3
• Molecular Weight: 509.34 g/mol
• Exact Mass: 508.05
• IUPAC Name: 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1
• InChI: InChI=1S/C24H18BrFN4O3/c1-15-28-22-9-8-17(25)11-21(22)24(32)30(15)27-13-16-4-2-7-20(10-16)33-14-23(31)29-19-6-3-5-18(26)12-19/h2-13H,14H2,1H3,(H,29,31)
• InChIKey: KSOJEPVXRVNGHI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126287421) is 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1.

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

The InChIKey is KSOJEPVXRVNGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O3/c1-15-28-22-9-8-17(25)11-21(22)24(32)30(15)27-13-16-4-2-7-20(10-16)33-14-23(31)29-19-6-3-5-18(26)12-19/h2-13H,14H2,1H3,(H,29,31).

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

2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 509.34 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126287421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).