1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H20F2N4O4 — CID 139350358

About 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350358) has the molecular formula C27H20F2N4O4 and a molecular weight of 502.48 g/mol. Its IUPAC name is 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139350358
• Molecular Formula: C27H20F2N4O4
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1F
• InChI: InChI=1S/C27H20F2N4O4/c28-15-1-3-16(4-2-15)32-25(35)27(10-11-27)26(36)33-17-5-7-18(8-6-17)37-23-9-12-31-22-14-21(29)19(24(30)34)13-20(22)23/h1-9,12-14H,10-11H2,(H2,30,34)(H,32,35)(H,33,36)
• InChIKey: XUNRVYAOTKSKJA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 123.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350358) is 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1F.

What is the InChIKey of 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XUNRVYAOTKSKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c28-15-1-3-16(4-2-15)32-25(35)27(10-11-27)26(36)33-17-5-7-18(8-6-17)37-23-9-12-31-22-14-21(29)19(24(30)34)13-20(22)23/h1-9,12-14H,10-11H2,(H2,30,34)(H,32,35)(H,33,36).

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

1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 502.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(6-carbamoyl-7-fluoroquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).