2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide

C31H28Br3FN4O4 — CID 126341611

About 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide

2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126341611) has the molecular formula C31H28Br3FN4O4 and a molecular weight of 779.30 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126341611
• Molecular Formula: C31H28Br3FN4O4
• Molecular Weight: 779.30 g/mol
• Exact Mass: 775.96
• IUPAC Name: 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C31H28Br3FN4O4/c1-2-42-25-13-19(27(33)28(34)29(25)43-17-26(40)37-22-10-6-9-21(35)15-22)16-36-39-30(18-7-4-3-5-8-18)38-24-12-11-20(32)14-23(24)31(39)41/h6,9-16,18H,2-5,7-8,17H2,1H3,(H,37,40)
• InChIKey: OEXHIYFKUJJMRA-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.30
LogP ≤ 5	8.17
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-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126341611) is 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1cccc(F)c1.

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

The InChIKey is OEXHIYFKUJJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Br3FN4O4/c1-2-42-25-13-19(27(33)28(34)29(25)43-17-26(40)37-22-10-6-9-21(35)15-22)16-36-39-30(18-7-4-3-5-8-18)38-24-12-11-20(32)14-23(24)31(39)41/h6,9-16,18H,2-5,7-8,17H2,1H3,(H,37,40).

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

2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 779.30 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126341611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).