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

C30H25F2N5O6 — CID 90452671

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

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide (PubChem CID 90452671) has the molecular formula C30H25F2N5O6 and a molecular weight of 589.56 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
• PubChem CID: 90452671
• Molecular Formula: C30H25F2N5O6
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.18
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4nn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C30H25F2N5O6/c1-16(2)37-30(40)36(19-8-5-17(31)6-9-19)29(39)27(35-37)28(38)34-18-7-10-24(21(32)13-18)43-23-11-12-33-22-15-26(42-4)25(41-3)14-20(22)23/h5-16H,1-4H3,(H,34,38)
• InChIKey: GELCVEHZBXBQED-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide (CID 90452671) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4nn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC.

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

The InChIKey is GELCVEHZBXBQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O6/c1-16(2)37-30(40)36(19-8-5-17(31)6-9-19)29(39)27(35-37)28(38)34-18-7-10-24(21(32)13-18)43-23-11-12-33-22-15-26(42-4)25(41-3)14-20(22)23/h5-16H,1-4H3,(H,34,38).

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

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 589.56 g/mol, XLogP of 4.86, 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]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90452671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).