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

C29H23F2N5O7 — CID 121331894

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

[2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate (PubChem CID 121331894) has the molecular formula C29H23F2N5O7 and a molecular weight of 591.53 g/mol. Its IUPAC name is [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
• PubChem CID: 121331894
• Molecular Formula: C29H23F2N5O7
• Molecular Weight: 591.53 g/mol
• Exact Mass: 591.16
• IUPAC Name: [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
• SMILES: CCn1nc(OC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C29H23F2N5O7/c1-4-35-29(39)36(18-8-5-16(30)6-9-18)27(37)26(34-35)43-28(38)33-17-7-10-23(20(31)13-17)42-22-11-12-32-21-15-25(41-3)24(40-2)14-19(21)22/h5-15H,4H2,1-3H3,(H,33,38)
• InChIKey: XRTGGQWWULKNEG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 135.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate (CID 121331894) is [2-ethyl-4-(4-fluorophenyl)-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 [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate?

The canonical SMILES for [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate is CCn1nc(OC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

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

The InChIKey is XRTGGQWWULKNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O7/c1-4-35-29(39)36(18-8-5-16(30)6-9-18)27(37)26(34-35)43-28(38)33-17-7-10-23(20(31)13-17)42-22-11-12-32-21-15-25(41-3)24(40-2)14-19(21)22/h5-15H,4H2,1-3H3,(H,33,38).

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

[2-ethyl-4-(4-fluorophenyl)-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 591.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethyl-4-(4-fluorophenyl)-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 121331894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).