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

C28H25BrFIN4O4 — CID 126300668

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126300668) has the molecular formula C28H25BrFIN4O4 and a molecular weight of 707.34 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126300668
• Molecular Formula: C28H25BrFIN4O4
• Molecular Weight: 707.34 g/mol
• Exact Mass: 706.01
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H25BrFIN4O4/c1-28(2,3)27-34-21-10-9-17(29)13-18(21)26(37)35(27)32-14-16-11-20(31)25(23(12-16)38-4)39-15-24(36)33-22-8-6-5-7-19(22)30/h5-14H,15H2,1-4H3,(H,33,36)
• InChIKey: BCKVHRHZTQYGDR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.34
LogP ≤ 5	6.11
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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126300668) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is BCKVHRHZTQYGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFIN4O4/c1-28(2,3)27-34-21-10-9-17(29)13-18(21)26(37)35(27)32-14-16-11-20(31)25(23(12-16)38-4)39-15-24(36)33-22-8-6-5-7-19(22)30/h5-14H,15H2,1-4H3,(H,33,36).

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 707.34 g/mol, XLogP of 6.11, 7 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-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126300668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).