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

C30H27BrClFN4O4 — CID 126309959

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126309959) has the molecular formula C30H27BrClFN4O4 and a molecular weight of 641.93 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126309959
• Molecular Formula: C30H27BrClFN4O4
• Molecular Weight: 641.93 g/mol
• Exact Mass: 640.09
• IUPAC Name: 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C30H27BrClFN4O4/c1-40-26-14-18(13-24(32)28(26)41-17-27(38)35-22-10-8-21(33)9-11-22)16-34-37-29(19-5-3-2-4-6-19)36-25-12-7-20(31)15-23(25)30(37)39/h7-16,19H,2-6,17H2,1H3,(H,35,38)
• InChIKey: OMSOSILVQPIJOL-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.93
LogP ≤ 5	6.91
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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126309959) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

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

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

The InChIKey is OMSOSILVQPIJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClFN4O4/c1-40-26-14-18(13-24(32)28(26)41-17-27(38)35-22-10-8-21(33)9-11-22)16-34-37-29(19-5-3-2-4-6-19)36-25-12-7-20(31)15-23(25)30(37)39/h7-16,19H,2-6,17H2,1H3,(H,35,38).

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

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 641.93 g/mol, XLogP of 6.91, 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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126309959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).