N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide

C27H24FN5O6 — CID 90452680

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide (PubChem CID 90452680) has the molecular formula C27H24FN5O6 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide
• PubChem CID: 90452680
• Molecular Formula: C27H24FN5O6
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide
• SMILES: CCC#CCn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)nn(C)c1=O
• InChI: InChI=1S/C27H24FN5O6/c1-5-6-7-12-33-26(35)24(31-32(2)27(33)36)25(34)30-16-8-9-21(18(28)13-16)39-20-10-11-29-19-15-23(38-4)22(37-3)14-17(19)20/h8-11,13-15H,5,12H2,1-4H3,(H,30,34)
• InChIKey: SHBAHISDWOTLDJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide (CID 90452680) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide is CCC#CCn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)nn(C)c1=O.

What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide?

The InChIKey is SHBAHISDWOTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O6/c1-5-6-7-12-33-26(35)24(31-32(2)27(33)36)25(34)30-16-8-9-21(18(28)13-16)39-20-10-11-29-19-15-23(38-4)22(37-3)14-17(19)20/h8-11,13-15H,5,12H2,1-4H3,(H,30,34).

What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide?

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide has a molecular weight of 533.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-pent-2-ynyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90452680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).