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

C36H41F2N4O10PS — CID 56599024

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

1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 56599024) has the molecular formula C36H41F2N4O10PS and a molecular weight of 790.78 g/mol. Its IUPAC name is 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 56599024
• Molecular Formula: C36H41F2N4O10PS
• Molecular Weight: 790.78 g/mol
• Exact Mass: 790.22
• IUPAC Name: 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCOP(=O)(CN(CCCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC)S(C)(=O)=O)OCC
• InChI: InChI=1S/C36H41F2N4O10PS/c1-5-50-53(45,51-6-2)23-42(54(4,46)47)18-7-19-49-33-21-27-29(22-32(33)48-3)39-17-14-30(27)52-31-13-12-26(20-28(31)38)41-35(44)36(15-16-36)34(43)40-25-10-8-24(37)9-11-25/h8-14,17,20-22H,5-7,15-16,18-19,23H2,1-4H3,(H,40,43)(H,41,44)
• InChIKey: CXQLZSUPWOTUFO-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 171.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 56599024) is 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCOP(=O)(CN(CCCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC)S(C)(=O)=O)OCC.

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

The InChIKey is CXQLZSUPWOTUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N4O10PS/c1-5-50-53(45,51-6-2)23-42(54(4,46)47)18-7-19-49-33-21-27-29(22-32(33)48-3)39-17-14-30(27)52-31-13-12-26(20-28(31)38)41-35(44)36(15-16-36)34(43)40-25-10-8-24(37)9-11-25/h8-14,17,20-22H,5-7,15-16,18-19,23H2,1-4H3,(H,40,43)(H,41,44).

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

1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 790.78 g/mol, XLogP of 6.93, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 56599024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).