5-bromo-2-propylpyridine;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

C36H33BBrF6N3O4 — CID 123859434

IUPAC5-bromo-2-propylpyridine;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
SMILESCCCc1ccc(Br)cn1.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21
InChIInChI=1S/C28H23BF6N2O4.C8H10BrN/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;1-2-3-8-5-4-7(9)6-10-8/h4-11,14-15H,12-13H2,1-3H3;4-6H,2-3H2,1H3/t15-;/m1./s1
InChIKeyOTRRNYYQNFPZCV-XFULWGLBSA-N
MW776.38 g/mol
LogP8.80
Rot. Bonds7

About 5-bromo-2-propylpyridine;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

5-bromo-2-propylpyridine;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 123859434) has the molecular formula C36H33BBrF6N3O4 and a molecular weight of 776.38 g/mol. Its IUPAC name is 5-bromo-2-propylpyridine;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 Name5-bromo-2-propylpyridine;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 CID123859434
Molecular FormulaC36H33BBrF6N3O4
Molecular Weight776.38 g/mol
Exact Mass775.17
IUPAC Name5-bromo-2-propylpyridine;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
SMILESCCCc1ccc(Br)cn1.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21
InChIInChI=1S/C28H23BF6N2O4.C8H10BrN/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;1-2-3-8-5-4-7(9)6-10-8/h4-11,14-15H,12-13H2,1-3H3;4-6H,2-3H2,1H3/t15-;/m1./s1
InChIKeyOTRRNYYQNFPZCV-XFULWGLBSA-N
XLogP8.80
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.38
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propylpyridine;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 5-bromo-2-propylpyridine;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 123859434) is 5-bromo-2-propylpyridine;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 5-bromo-2-propylpyridine;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 5-bromo-2-propylpyridine;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 CCCc1ccc(Br)cn1.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 5-bromo-2-propylpyridine;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 OTRRNYYQNFPZCV-XFULWGLBSA-N. The full InChI is InChI=1S/C28H23BF6N2O4.C8H10BrN/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;1-2-3-8-5-4-7(9)6-10-8/h4-11,14-15H,12-13H2,1-3H3;4-6H,2-3H2,1H3/t15-;/m1./s1.
What are the key properties of 5-bromo-2-propylpyridine;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?
5-bromo-2-propylpyridine;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 776.38 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propylpyridine;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 123859434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).