2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide

C29H28BrFN4O4 — CID 126298746

About 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126298746) has the molecular formula C29H28BrFN4O4 and a molecular weight of 595.47 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126298746
• Molecular Formula: C29H28BrFN4O4
• Molecular Weight: 595.47 g/mol
• Exact Mass: 594.13
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C29H28BrFN4O4/c1-5-38-25-13-18(9-12-24(25)39-17-26(36)33-21-8-6-7-20(31)15-21)16-32-35-27(37)22-14-19(30)10-11-23(22)34-28(35)29(2,3)4/h6-16H,5,17H2,1-4H3,(H,33,36)
• InChIKey: FBXULJQNDBIXQA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	5.89
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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126298746) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1.

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

The InChIKey is FBXULJQNDBIXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN4O4/c1-5-38-25-13-18(9-12-24(25)39-17-26(36)33-21-8-6-7-20(31)15-21)16-32-35-27(37)22-14-19(30)10-11-23(22)34-28(35)29(2,3)4/h6-16H,5,17H2,1-4H3,(H,33,36).

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 595.47 g/mol, XLogP of 5.89, 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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126298746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).