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

C33H32F2N6O6 — CID 134133706

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

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 134133706) has the molecular formula C33H32F2N6O6 and a molecular weight of 646.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
• PubChem CID: 134133706
• Molecular Formula: C33H32F2N6O6
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H32F2N6O6/c1-39-31(38-41(33(39)43)23-7-4-21(34)5-8-23)32(42)37-22-6-9-28(25(35)18-22)47-27-10-11-36-26-20-30(29(44-2)19-24(26)27)46-15-3-12-40-13-16-45-17-14-40/h4-11,18-20H,3,12-17H2,1-2H3,(H,37,42)
• InChIKey: WYSPAHZPJHPKBV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 121.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	4.55
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]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (CID 134133706) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?

The InChIKey is WYSPAHZPJHPKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O6/c1-39-31(38-41(33(39)43)23-7-4-21(34)5-8-23)32(42)37-22-6-9-28(25(35)18-22)47-27-10-11-36-26-20-30(29(44-2)19-24(26)27)46-15-3-12-40-13-16-45-17-14-40/h4-11,18-20H,3,12-17H2,1-2H3,(H,37,42).

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

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 646.65 g/mol, XLogP of 4.55, 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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134133706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).