2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide

C27H19F2N5O5 — CID 155671425

About 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide (PubChem CID 155671425) has the molecular formula C27H19F2N5O5 and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide
• PubChem CID: 155671425
• Molecular Formula: C27H19F2N5O5
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide
• SMILES: COc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4ccc(-n5ccnc5)cc4)c(F)c3)c2cc1OC
• InChI: InChI=1S/C27H19F2N5O5/c1-37-22-11-18-21(12-23(22)38-2)31-13-32-27(18)39-17-9-19(28)24(20(29)10-17)25(35)26(36)33-15-3-5-16(6-4-15)34-8-7-30-14-34/h3-14H,1-2H3,(H,33,36)
• InChIKey: MBOQQVODINCOGS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide?

The IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide (CID 155671425) is 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide.

What is the SMILES notation for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide?

The canonical SMILES for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide is COc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4ccc(-n5ccnc5)cc4)c(F)c3)c2cc1OC.

What is the InChIKey of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide?

The InChIKey is MBOQQVODINCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O5/c1-37-22-11-18-21(12-23(22)38-2)31-13-32-27(18)39-17-9-19(28)24(20(29)10-17)25(35)26(36)33-15-3-5-16(6-4-15)34-8-7-30-14-34/h3-14H,1-2H3,(H,33,36).

What are the key properties of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide?

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide has a molecular weight of 531.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-(4-imidazol-1-ylphenyl)-2-oxoacetamide is sourced from PubChem (CID 155671425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).