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

C25H22FN5O6 — CID 90452691

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

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-prop-2-enyl-1,2,4-triazine-6-carboxamide (PubChem CID 90452691) has the molecular formula C25H22FN5O6 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-prop-2-enyl-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-prop-2-enyl-1,2,4-triazine-6-carboxamide
• PubChem CID: 90452691
• Molecular Formula: C25H22FN5O6
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-prop-2-enyl-1,2,4-triazine-6-carboxamide
• SMILES: C=CCn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)nn(C)c1=O
• InChI: InChI=1S/C25H22FN5O6/c1-5-10-31-24(33)22(29-30(2)25(31)34)23(32)28-14-6-7-19(16(26)11-14)37-18-8-9-27-17-13-21(36-4)20(35-3)12-15(17)18/h5-9,11-13H,1,10H2,2-4H3,(H,28,32)
• InChIKey: XGWDEEFTDQMDNO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enyl-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-prop-2-enyl-1,2,4-triazine-6-carboxamide (CID 90452691) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,2,4-triazine-6-carboxamide is C=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-prop-2-enyl-1,2,4-triazine-6-carboxamide?

The InChIKey is XGWDEEFTDQMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O6/c1-5-10-31-24(33)22(29-30(2)25(31)34)23(32)28-14-6-7-19(16(26)11-14)37-18-8-9-27-17-13-21(36-4)20(35-3)12-15(17)18/h5-9,11-13H,1,10H2,2-4H3,(H,28,32).

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

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-methyl-3,5-dioxo-4-prop-2-enyl-1,2,4-triazine-6-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 2.88, 8 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-prop-2-enyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90452691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).