3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C38H42BBrF6N8O4 — CID 158420814

IUPAC3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C16H15F3N4O.C14H12BrF3N4O.C8H15BO2/c1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;1-6-9-10-7(2,3)8(4,5)11-9/h2,4-5,8-9,24H,1,3,6-7H2,(H,20,22);2-3,6-7,23H,1,4-5H2,(H,19,21);6H,1H2,2-5H3
InChIKeyHALVCNATBBRZJO-UHFFFAOYSA-N
MW879.51 g/mol
LogP8.60
Rot. Bonds10

About 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158420814) has the molecular formula C38H42BBrF6N8O4 and a molecular weight of 879.51 g/mol. Its IUPAC name is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID158420814
Molecular FormulaC38H42BBrF6N8O4
Molecular Weight879.51 g/mol
Exact Mass878.25
IUPAC Name3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESC=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C16H15F3N4O.C14H12BrF3N4O.C8H15BO2/c1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;1-6-9-10-7(2,3)8(4,5)11-9/h2,4-5,8-9,24H,1,3,6-7H2,(H,20,22);2-3,6-7,23H,1,4-5H2,(H,19,21);6H,1H2,2-5H3
InChIKeyHALVCNATBBRZJO-UHFFFAOYSA-N
XLogP8.60
TPSA143.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.51
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158420814) is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12.
What is the InChIKey of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is HALVCNATBBRZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O.C14H12BrF3N4O.C8H15BO2/c1-2-11-9-21-15-14(20-6-3-7-24)22-12-8-10(16(17,18)19)4-5-13(12)23(11)15;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;1-6-9-10-7(2,3)8(4,5)11-9/h2,4-5,8-9,24H,1,3,6-7H2,(H,20,22);2-3,6-7,23H,1,4-5H2,(H,19,21);6H,1H2,2-5H3.
What are the key properties of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 879.51 g/mol, XLogP of 8.60, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158420814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).