2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide

C28H20BrFN4O3 — CID 126290453

About 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide

2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide (PubChem CID 126290453) has the molecular formula C28H20BrFN4O3 and a molecular weight of 559.40 g/mol. Its IUPAC name is 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
• PubChem CID: 126290453
• Molecular Formula: C28H20BrFN4O3
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.07
• IUPAC Name: 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccc(F)cc2)ccc2ccccc12
• InChI: InChI=1S/C28H20BrFN4O3/c1-17-32-25-12-7-19(29)14-23(25)28(36)34(17)31-15-24-22-5-3-2-4-18(22)6-13-26(24)37-16-27(35)33-21-10-8-20(30)9-11-21/h2-15H,16H2,1H3,(H,33,35)
• InChIKey: TXQJONZOVVGSAF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	5.66
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-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide (CID 126290453) is 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccc(F)cc2)ccc2ccccc12.

What is the InChIKey of 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide?

The InChIKey is TXQJONZOVVGSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN4O3/c1-17-32-25-12-7-19(29)14-23(25)28(36)34(17)31-15-24-22-5-3-2-4-18(22)6-13-26(24)37-16-27(35)33-21-10-8-20(30)9-11-21/h2-15H,16H2,1H3,(H,33,35).

What are the key properties of 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide?

2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide has a molecular weight of 559.40 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126290453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).