1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C31H27FN4O6 — CID 139350461

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139350461) has the molecular formula C31H27FN4O6 and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 139350461
• Molecular Formula: C31H27FN4O6
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.19
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)N1CC(O)C1
• InChI: InChI=1S/C31H27FN4O6/c1-41-27-15-25-23(14-24(27)28(38)36-16-21(37)17-36)26(10-13-33-25)42-22-8-6-20(7-9-22)35-30(40)31(11-12-31)29(39)34-19-4-2-18(32)3-5-19/h2-10,13-15,21,37H,11-12,16-17H2,1H3,(H,34,39)(H,35,40)
• InChIKey: JWBIDXXQYMAQQW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 139350461) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)N1CC(O)C1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is JWBIDXXQYMAQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6/c1-41-27-15-25-23(14-24(27)28(38)36-16-21(37)17-36)26(10-13-33-25)42-22-8-6-20(7-9-22)35-30(40)31(11-12-31)29(39)34-19-4-2-18(32)3-5-19/h2-10,13-15,21,37H,11-12,16-17H2,1H3,(H,34,39)(H,35,40).

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 570.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-(3-hydroxyazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).