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

C34H36F2N4O5 — CID 123473274

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

1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 123473274) has the molecular formula C34H36F2N4O5 and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 123473274
• Molecular Formula: C34H36F2N4O5
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.27
• IUPAC Name: 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCN(CC)CCCOc1cc2c(Oc3ccc(NC(=O)C4(C(N)=O)CC4c4ccc(F)cc4)cc3F)ccnc2cc1OC
• InChI: InChI=1S/C34H36F2N4O5/c1-4-40(5-2)15-6-16-44-31-18-24-27(19-30(31)43-3)38-14-13-28(24)45-29-12-11-23(17-26(29)36)39-33(42)34(32(37)41)20-25(34)21-7-9-22(35)10-8-21/h7-14,17-19,25H,4-6,15-16,20H2,1-3H3,(H2,37,41)(H,39,42)
• InChIKey: WZFNSMRHNHDIJC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 116.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	6.02
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-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 123473274) is 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCN(CC)CCCOc1cc2c(Oc3ccc(NC(=O)C4(C(N)=O)CC4c4ccc(F)cc4)cc3F)ccnc2cc1OC.

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

The InChIKey is WZFNSMRHNHDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O5/c1-4-40(5-2)15-6-16-44-31-18-24-27(19-30(31)43-3)38-14-13-28(24)45-29-12-11-23(17-26(29)36)39-33(42)34(32(37)41)20-25(34)21-7-9-22(35)10-8-21/h7-14,17-19,25H,4-6,15-16,20H2,1-3H3,(H2,37,41)(H,39,42).

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

1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 618.68 g/mol, XLogP of 6.02, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 123473274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).