6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one

C28H23BF6N2O4 — CID 51034239

About 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one

6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one (PubChem CID 51034239) has the molecular formula C28H23BF6N2O4 and a molecular weight of 576.30 g/mol. Its IUPAC name is 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
• PubChem CID: 51034239
• Molecular Formula: C28H23BF6N2O4
• Molecular Weight: 576.30 g/mol
• Exact Mass: 576.17
• IUPAC Name: 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
• SMILES: C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21
• InChI: InChI=1S/C28H23BF6N2O4/c1-15(24-20(31)9-16(30)10-21(24)32)37-14-36-26(38)18-11-17(7-8-22(18)37)41-23-6-4-5-19(25(23)28(33,34)35)29-39-12-27(2,3)13-40-29/h4-11,14-15H,12-13H2,1-3H3/t15-/m1/s1
• InChIKey: LUFGNEJFOLUSGY-OAHLLOKOSA-N
• XLogP: 6.00
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.30
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?

The IUPAC name of 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one (CID 51034239) is 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one.

What is the SMILES notation for 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?

The canonical SMILES for 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one is C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21.

What is the InChIKey of 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?

The InChIKey is LUFGNEJFOLUSGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H23BF6N2O4/c1-15(24-20(31)9-16(30)10-21(24)32)37-14-36-26(38)18-11-17(7-8-22(18)37)41-23-6-4-5-19(25(23)28(33,34)35)29-39-12-27(2,3)13-40-29/h4-11,14-15H,12-13H2,1-3H3/t15-/m1/s1.

What are the key properties of 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one?

6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one has a molecular weight of 576.30 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 51034239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).