1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea

C27H22FN7O4 — CID 155535752

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea (PubChem CID 155535752) has the molecular formula C27H22FN7O4 and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea
• PubChem CID: 155535752
• Molecular Formula: C27H22FN7O4
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccc(F)cc5)nn4)cc3)c2cc1OC
• InChI: InChI=1S/C27H22FN7O4/c1-37-25-13-22-23(14-26(25)38-2)29-12-11-24(22)39-21-9-5-18(6-10-21)31-27(36)33-30-15-19-16-35(34-32-19)20-7-3-17(28)4-8-20/h3-16H,1-2H3,(H2,31,33,36)/b30-15+
• InChIKey: CLLJHGQBMJTRBU-FJEPWZHXSA-N
• XLogP: 4.92
• TPSA: 124.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea?

The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea (CID 155535752) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea.

What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea?

The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea is COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccc(F)cc5)nn4)cc3)c2cc1OC.

What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea?

The InChIKey is CLLJHGQBMJTRBU-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H22FN7O4/c1-37-25-13-22-23(14-26(25)38-2)29-12-11-24(22)39-21-9-5-18(6-10-21)31-27(36)33-30-15-19-16-35(34-32-19)20-7-3-17(28)4-8-20/h3-16H,1-2H3,(H2,31,33,36)/b30-15+.

What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea?

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea has a molecular weight of 527.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(E)-[1-(4-fluorophenyl)triazol-4-yl]methylideneamino]urea is sourced from PubChem (CID 155535752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).