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

C30H29FN4O4 — CID 126293002

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

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126293002) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126293002
• Molecular Formula: C30H29FN4O4
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C30H29FN4O4/c1-38-27-16-20(14-15-26(27)39-19-28(36)33-23-11-7-10-22(31)17-23)18-32-35-29(21-8-3-2-4-9-21)34-25-13-6-5-12-24(25)30(35)37/h5-7,10-18,21H,2-4,8-9,19H2,1H3,(H,33,36)
• InChIKey: ZXKXKXWLIUDQNM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.49
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-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide (CID 126293002) is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)Nc1cccc(F)c1.

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

The InChIKey is ZXKXKXWLIUDQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-38-27-16-20(14-15-26(27)39-19-28(36)33-23-11-7-10-22(31)17-23)18-32-35-29(21-8-3-2-4-9-21)34-25-13-6-5-12-24(25)30(35)37/h5-7,10-18,21H,2-4,8-9,19H2,1H3,(H,33,36).

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

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 528.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126293002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).