N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide

C33H33FN6O6 — CID 134146343

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 134146343) has the molecular formula C33H33FN6O6 and a molecular weight of 628.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 134146343
• Molecular Formula: C33H33FN6O6
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H33FN6O6/c1-38-31(37-40(33(38)42)23-7-4-3-5-8-23)32(41)36-22-9-10-28(25(34)19-22)46-27-11-12-35-26-21-30(29(43-2)20-24(26)27)45-16-6-13-39-14-17-44-18-15-39/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,36,41)
• InChIKey: LTEBJIWTTURLAU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 121.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide (CID 134146343) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The InChIKey is LTEBJIWTTURLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O6/c1-38-31(37-40(33(38)42)23-7-4-3-5-8-23)32(41)36-22-9-10-28(25(34)19-22)46-27-11-12-35-26-21-30(29(43-2)20-24(26)27)45-16-6-13-39-14-17-44-18-15-39/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,36,41).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 628.66 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134146343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).