1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide

C35H38F2N4O5 — CID 76617955

About 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide

1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide (PubChem CID 76617955) has the molecular formula C35H38F2N4O5 and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide
• PubChem CID: 76617955
• Molecular Formula: C35H38F2N4O5
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.28
• IUPAC Name: 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide
• SMILES: CCN(CC)CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4C)cc3F)c2cc1OC
• InChI: InChI=1S/C35H38F2N4O5/c1-5-41(6-2)16-7-17-45-32-20-28-26(19-31(32)44-4)29(14-15-38-28)46-30-13-12-25(18-27(30)37)40-34(43)35(21-22(35)3)33(42)39-24-10-8-23(36)9-11-24/h8-15,18-20,22H,5-7,16-17,21H2,1-4H3,(H,39,42)(H,40,43)
• InChIKey: OHPWACHGLPAXRD-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide (CID 76617955) is 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide is CCN(CC)CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4C)cc3F)c2cc1OC.

What is the InChIKey of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

The InChIKey is OHPWACHGLPAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N4O5/c1-5-41(6-2)16-7-17-45-32-20-28-26(19-31(32)44-4)29(14-15-38-28)46-30-13-12-25(18-27(30)37)40-34(43)35(21-22(35)3)33(42)39-24-10-8-23(36)9-11-24/h8-15,18-20,22H,5-7,16-17,21H2,1-4H3,(H,39,42)(H,40,43).

What are the key properties of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide?

1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 632.71 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-2-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 76617955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).