1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H32F4N4O6 — CID 139323295

About 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139323295) has the molecular formula C34H32F4N4O6 and a molecular weight of 668.64 g/mol. Its IUPAC name is 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139323295
• Molecular Formula: C34H32F4N4O6
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.23
• IUPAC Name: 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC(F)(F)CN1CCOCC1
• InChI: InChI=1S/C34H32F4N4O6/c1-45-29-17-24-26(18-30(29)47-20-34(37,38)19-42-12-14-46-15-13-42)39-11-8-27(24)48-28-7-6-23(16-25(28)36)41-32(44)33(9-10-33)31(43)40-22-4-2-21(35)3-5-22/h2-8,11,16-18H,9-10,12-15,19-20H2,1H3,(H,40,43)(H,41,44)
• InChIKey: BKBMOGBZYSPFQT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139323295) is 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-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-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC(F)(F)CN1CCOCC1.

What is the InChIKey of 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is BKBMOGBZYSPFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O6/c1-45-29-17-24-26(18-30(29)47-20-34(37,38)19-42-12-14-46-15-13-42)39-11-8-27(24)48-28-7-6-23(16-25(28)36)41-32(44)33(9-10-33)31(43)40-22-4-2-21(35)3-5-22/h2-8,11,16-18H,9-10,12-15,19-20H2,1H3,(H,40,43)(H,41,44).

What are the key properties of 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 668.64 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[7-(2,2-difluoro-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139323295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).