6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C33H28F3N3O6S — CID 59813774

About 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 59813774) has the molecular formula C33H28F3N3O6S and a molecular weight of 651.66 g/mol. Its IUPAC name is 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 59813774
• Molecular Formula: C33H28F3N3O6S
• Molecular Weight: 651.66 g/mol
• Exact Mass: 651.17
• IUPAC Name: 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C(F)(F)F)ccc5N5CCS(=O)(=O)CC5)cccc4c3)c2cc1OC
• InChI: InChI=1S/C33H28F3N3O6S/c1-43-30-18-25-26(19-31(30)44-2)37-11-10-29(25)45-22-7-8-23-20(16-22)4-3-5-24(23)32(40)38-27-17-21(33(34,35)36)6-9-28(27)39-12-14-46(41,42)15-13-39/h3-11,16-19H,12-15H2,1-2H3,(H,38,40)
• InChIKey: FXUYCNXKXXVYQQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.66
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 59813774) is 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is COc1cc2nccc(Oc3ccc4c(C(=O)Nc5cc(C(F)(F)F)ccc5N5CCS(=O)(=O)CC5)cccc4c3)c2cc1OC.

What is the InChIKey of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is FXUYCNXKXXVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O6S/c1-43-30-18-25-26(19-31(30)44-2)37-11-10-29(25)45-22-7-8-23-20(16-22)4-3-5-24(23)32(40)38-27-17-21(33(34,35)36)6-9-28(27)39-12-14-46(41,42)15-13-39/h3-11,16-19H,12-15H2,1-2H3,(H,38,40).

What are the key properties of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 651.66 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 59813774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).