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

C31H31FN4O5 — CID 126313700

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

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126313700) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126313700
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C31H31FN4O5/c1-39-26-16-20(17-27(40-2)29(26)41-19-28(37)34-23-14-12-22(32)13-15-23)18-33-36-30(21-8-4-3-5-9-21)35-25-11-7-6-10-24(25)31(36)38/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,34,37)
• InChIKey: VKDWMWPJIGZUNC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126313700) is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is VKDWMWPJIGZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-39-26-16-20(17-27(40-2)29(26)41-19-28(37)34-23-14-12-22(32)13-15-23)18-33-36-30(21-8-4-3-5-9-21)35-25-11-7-6-10-24(25)31(36)38/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,34,37).

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

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 558.61 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126313700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).