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

C34H36F2N4O5 — CID 66669367

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

1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide (PubChem CID 66669367) has the molecular formula C34H36F2N4O5 and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
• PubChem CID: 66669367
• Molecular Formula: C34H36F2N4O5
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.27
• IUPAC Name: 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
• SMILES: CCN(CC)CCOc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CCC4)c4ccc(F)cc4)cc3F)c2cc1OC
• InChI: InChI=1S/C34H36F2N4O5/c1-4-39(5-2)17-18-44-31-21-27-25(20-30(31)43-3)28(13-16-38-27)45-29-12-11-24(19-26(29)36)40(23-9-7-22(35)8-10-23)33(42)34(32(37)41)14-6-15-34/h7-13,16,19-21H,4-6,14-15,17-18H2,1-3H3,(H2,37,41)
• InChIKey: MULHNDJNEMHOQX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 107.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide (CID 66669367) is 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide is CCN(CC)CCOc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CCC4)c4ccc(F)cc4)cc3F)c2cc1OC.

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

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

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

1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide has a molecular weight of 618.68 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66669367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).