2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide

C30H28BrFN4O4 — CID 126325587

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126325587) has the molecular formula C30H28BrFN4O4 and a molecular weight of 607.48 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126325587
• Molecular Formula: C30H28BrFN4O4
• Molecular Weight: 607.48 g/mol
• Exact Mass: 606.13
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C30H28BrFN4O4/c1-4-6-20-14-19(15-26(39-3)29(20)40-18-28(37)34-23-11-9-22(32)10-12-23)17-33-36-27(7-5-2)35-25-13-8-21(31)16-24(25)30(36)38/h4,8-17H,1,5-7,18H2,2-3H3,(H,34,37)
• InChIKey: GCKLNYPMPFEEFB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.48
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide (CID 126325587) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide is C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is GCKLNYPMPFEEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN4O4/c1-4-6-20-14-19(15-26(39-3)29(20)40-18-28(37)34-23-11-9-22(32)10-12-23)17-33-36-27(7-5-2)35-25-13-8-21(31)16-24(25)30(36)38/h4,8-17H,1,5-7,18H2,2-3H3,(H,34,37).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 607.48 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126325587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).