[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate

C29H23F2N5O8 — CID 121331940

About [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate

[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate (PubChem CID 121331940) has the molecular formula C29H23F2N5O8 and a molecular weight of 607.53 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
• PubChem CID: 121331940
• Molecular Formula: C29H23F2N5O8
• Molecular Weight: 607.53 g/mol
• Exact Mass: 607.15
• IUPAC Name: [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)Oc4nn(CCO)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C29H23F2N5O8/c1-41-24-14-19-21(15-25(24)42-2)32-10-9-22(19)43-23-8-5-17(13-20(23)31)33-28(39)44-26-27(38)36(18-6-3-16(30)4-7-18)29(40)35(34-26)11-12-37/h3-10,13-15,37H,11-12H2,1-2H3,(H,33,39)
• InChIKey: XIRGLUSJIGEGQP-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 156.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate (CID 121331940) is [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate.

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

The canonical SMILES for [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate is COc1cc2nccc(Oc3ccc(NC(=O)Oc4nn(CCO)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC.

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

The InChIKey is XIRGLUSJIGEGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O8/c1-41-24-14-19-21(15-25(24)42-2)32-10-9-22(19)43-23-8-5-17(13-20(23)31)33-28(39)44-26-27(38)36(18-6-3-16(30)4-7-18)29(40)35(34-26)11-12-37/h3-10,13-15,37H,11-12H2,1-2H3,(H,33,39).

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

[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate has a molecular weight of 607.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-2-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate is sourced from PubChem (CID 121331940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).