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

C30H26Br3FN4O4 — CID 126333357

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

2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126333357) has the molecular formula C30H26Br3FN4O4 and a molecular weight of 765.27 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126333357
• Molecular Formula: C30H26Br3FN4O4
• Molecular Weight: 765.27 g/mol
• Exact Mass: 761.95
• IUPAC Name: 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C30H26Br3FN4O4/c1-41-24-13-18(26(32)27(33)28(24)42-16-25(39)36-21-10-8-20(34)9-11-21)15-35-38-29(17-5-3-2-4-6-17)37-23-12-7-19(31)14-22(23)30(38)40/h7-15,17H,2-6,16H2,1H3,(H,36,39)
• InChIKey: RIMMXDKKICLTRD-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.27
LogP ≤ 5	7.78
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-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126333357) is 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is RIMMXDKKICLTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Br3FN4O4/c1-41-24-13-18(26(32)27(33)28(24)42-16-25(39)36-21-10-8-20(34)9-11-21)15-35-38-29(17-5-3-2-4-6-17)37-23-12-7-19(31)14-22(23)30(38)40/h7-15,17H,2-6,16H2,1H3,(H,36,39).

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

2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 765.27 g/mol, XLogP of 7.78, 8 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-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126333357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).