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

C32H30FN5O7 — CID 121331929

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

[2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]carbamate (PubChem CID 121331929) has the molecular formula C32H30FN5O7 and a molecular weight of 615.62 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-propan-2-ylphenyl]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-propan-2-ylphenyl]carbamate
• PubChem CID: 121331929
• Molecular Formula: C32H30FN5O7
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.21
• 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-propan-2-ylphenyl]carbamate
• SMILES: CCn1nc(OC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C(C)C)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C32H30FN5O7/c1-6-37-32(41)38(21-10-7-19(33)8-11-21)30(39)29(36-37)45-31(40)35-20-9-12-25(22(15-20)18(2)3)44-26-13-14-34-24-17-28(43-5)27(42-4)16-23(24)26/h7-18H,6H2,1-5H3,(H,35,40)
• InChIKey: HJAQEJHAKPFJNL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 135.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	5.65
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-propan-2-ylphenyl]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-propan-2-ylphenyl]carbamate (CID 121331929) is [2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]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-propan-2-ylphenyl]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-propan-2-ylphenyl]carbamate is CCn1nc(OC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(C(C)C)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-propan-2-ylphenyl]carbamate?

The InChIKey is HJAQEJHAKPFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O7/c1-6-37-32(41)38(21-10-7-19(33)8-11-21)30(39)29(36-37)45-31(40)35-20-9-12-25(22(15-20)18(2)3)44-26-13-14-34-24-17-28(43-5)27(42-4)16-23(24)26/h7-18H,6H2,1-5H3,(H,35,40).

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-propan-2-ylphenyl]carbamate?

[2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-propan-2-ylphenyl]carbamate has a molecular weight of 615.62 g/mol, XLogP of 5.65, 9 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-propan-2-ylphenyl]carbamate is sourced from PubChem (CID 121331929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).