1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H27FN4O5 — CID 139350552

About 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350552) has the molecular formula C32H27FN4O5 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139350552
• Molecular Formula: C32H27FN4O5
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.20
• IUPAC Name: 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1c(C)noc1C
• InChI: InChI=1S/C32H27FN4O5/c1-18-29(19(2)42-37-18)25-16-24-26(17-28(25)40-3)34-15-12-27(24)41-23-10-8-22(9-11-23)36-31(39)32(13-14-32)30(38)35-21-6-4-20(33)5-7-21/h4-12,15-17H,13-14H2,1-3H3,(H,35,38)(H,36,39)
• InChIKey: JMXLDWRDBOMQJR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350552) is 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1-c1c(C)noc1C.

What is the InChIKey of 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JMXLDWRDBOMQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O5/c1-18-29(19(2)42-37-18)25-16-24-26(17-28(25)40-3)34-15-12-27(24)41-23-10-8-22(9-11-23)36-31(39)32(13-14-32)30(38)35-21-6-4-20(33)5-7-21/h4-12,15-17H,13-14H2,1-3H3,(H,35,38)(H,36,39).

What are the key properties of 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 566.59 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).