2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide

C30H24BrFN4O3 — CID 126288518

About 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide

2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide (PubChem CID 126288518) has the molecular formula C30H24BrFN4O3 and a molecular weight of 587.45 g/mol. Its IUPAC name is 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
• PubChem CID: 126288518
• Molecular Formula: C30H24BrFN4O3
• Molecular Weight: 587.45 g/mol
• Exact Mass: 586.10
• IUPAC Name: 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccc(F)cc2)ccc2ccccc12
• InChI: InChI=1S/C30H24BrFN4O3/c1-18(2)29-35-26-13-8-20(31)15-24(26)30(38)36(29)33-16-25-23-6-4-3-5-19(23)7-14-27(25)39-17-28(37)34-22-11-9-21(32)10-12-22/h3-16,18H,17H2,1-2H3,(H,34,37)
• InChIKey: NMWSAMMXJVSSLU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	6.47
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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide (CID 126288518) is 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccc(F)cc2)ccc2ccccc12.

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

The InChIKey is NMWSAMMXJVSSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrFN4O3/c1-18(2)29-35-26-13-8-20(31)15-24(26)30(38)36(29)33-16-25-23-6-4-3-5-19(23)7-14-27(25)39-17-28(37)34-22-11-9-21(32)10-12-22/h3-16,18H,17H2,1-2H3,(H,34,37).

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

2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide has a molecular weight of 587.45 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126288518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).