1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C36H39F2N4O9P — CID 56597644

About 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 56597644) has the molecular formula C36H39F2N4O9P and a molecular weight of 740.70 g/mol. Its IUPAC name is 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 56597644
• Molecular Formula: C36H39F2N4O9P
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.24
• IUPAC Name: 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCOP(=O)(CN(CCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)C(C)=O)OCC
• InChI: InChI=1S/C36H39F2N4O9P/c1-5-49-52(46,50-6-2)22-42(23(3)43)17-18-48-33-21-29-27(20-32(33)47-4)30(13-16-39-29)51-31-12-11-26(19-28(31)38)41-35(45)36(14-15-36)34(44)40-25-9-7-24(37)8-10-25/h7-13,16,19-21H,5-6,14-15,17-18,22H2,1-4H3,(H,40,44)(H,41,45)
• InChIKey: WBOPVFVZHCKOHE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 154.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 56597644) is 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCOP(=O)(CN(CCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)C(C)=O)OCC.

What is the InChIKey of 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is WBOPVFVZHCKOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N4O9P/c1-5-49-52(46,50-6-2)22-42(23(3)43)17-18-48-33-21-29-27(20-32(33)47-4)30(13-16-39-29)51-31-12-11-26(19-28(31)38)41-35(45)36(14-15-36)34(44)40-25-9-7-24(37)8-10-25/h7-13,16,19-21H,5-6,14-15,17-18,22H2,1-4H3,(H,40,44)(H,41,45).

What are the key properties of 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 740.70 g/mol, XLogP of 7.12, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 56597644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).