2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide

C31H29BrFIN4O4 — CID 126327536

About 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126327536) has the molecular formula C31H29BrFIN4O4 and a molecular weight of 747.40 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126327536
• Molecular Formula: C31H29BrFIN4O4
• Molecular Weight: 747.40 g/mol
• Exact Mass: 746.04
• IUPAC Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C31H29BrFIN4O4/c1-2-41-27-14-19(13-25(34)29(27)42-18-28(39)36-23-10-6-9-22(33)16-23)17-35-38-30(20-7-4-3-5-8-20)37-26-12-11-21(32)15-24(26)31(38)40/h6,9-17,20H,2-5,7-8,18H2,1H3,(H,36,39)
• InChIKey: GEZSFYGADYREIE-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.40
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide (CID 126327536) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide.

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

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

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

The InChIKey is GEZSFYGADYREIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrFIN4O4/c1-2-41-27-14-19(13-25(34)29(27)42-18-28(39)36-23-10-6-9-22(33)16-23)17-35-38-30(20-7-4-3-5-8-20)37-26-12-11-21(32)15-24(26)31(38)40/h6,9-17,20H,2-5,7-8,18H2,1H3,(H,36,39).

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 747.40 g/mol, XLogP of 7.25, 9 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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126327536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).