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

C31H28FN5O8 — CID 121332003

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

[4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate (PubChem CID 121332003) has the molecular formula C31H28FN5O8 and a molecular weight of 617.59 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate
• PubChem CID: 121332003
• Molecular Formula: C31H28FN5O8
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.19
• IUPAC Name: [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate
• SMILES: COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)Oc1nn(C(C)C)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C31H28FN5O8/c1-17(2)37-31(40)36(19-8-6-18(32)7-9-19)29(38)28(35-37)45-30(39)34-22-11-10-20(14-25(22)41-3)44-24-12-13-33-23-16-27(43-5)26(42-4)15-21(23)24/h6-17H,1-5H3,(H,34,39)
• InChIKey: CCMRJVOOUIZOAP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 145.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate (CID 121332003) is [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate.

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

The canonical SMILES for [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate is COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)Oc1nn(C(C)C)c(=O)n(-c2ccc(F)cc2)c1=O.

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

The InChIKey is CCMRJVOOUIZOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O8/c1-17(2)37-31(40)36(19-8-6-18(32)7-9-19)29(38)28(35-37)45-30(39)34-22-11-10-20(14-25(22)41-3)44-24-12-13-33-23-16-27(43-5)26(42-4)15-21(23)24/h6-17H,1-5H3,(H,34,39).

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

[4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate has a molecular weight of 617.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]carbamate is sourced from PubChem (CID 121332003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).