3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C48H50BBrF6N10O6 — CID 158186564

IUPAC3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOB(O)c1ccc(N2CCOCC2)cc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccc(N4CCOCC4)cc3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C24H24F3N5O2.C14H12BrF3N4O.C10H14BNO3/c25-24(26,27)17-4-7-20-19(14-17)30-22(28-8-1-11-33)23-29-15-21(32(20)23)16-2-5-18(6-3-16)31-9-12-34-13-10-31;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;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h2-7,14-15,33H,1,8-13H2,(H,28,30);2-3,6-7,23H,1,4-5H2,(H,19,21);1-4,13-14H,5-8H2
InChIKeyFZFAMIVXSBOIAI-UHFFFAOYSA-N
MW1067.70 g/mol
LogP6.86
Rot. Bonds12

About 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158186564) has the molecular formula C48H50BBrF6N10O6 and a molecular weight of 1067.70 g/mol. Its IUPAC name is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID158186564
Molecular FormulaC48H50BBrF6N10O6
Molecular Weight1067.70 g/mol
Exact Mass1066.31
IUPAC Name3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOB(O)c1ccc(N2CCOCC2)cc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccc(N4CCOCC4)cc3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C24H24F3N5O2.C14H12BrF3N4O.C10H14BNO3/c25-24(26,27)17-4-7-20-19(14-17)30-22(28-8-1-11-33)23-29-15-21(32(20)23)16-2-5-18(6-3-16)31-9-12-34-13-10-31;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;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h2-7,14-15,33H,1,8-13H2,(H,28,30);2-3,6-7,23H,1,4-5H2,(H,19,21);1-4,13-14H,5-8H2
InChIKeyFZFAMIVXSBOIAI-UHFFFAOYSA-N
XLogP6.86
TPSA190.30 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.70
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196927
3-[[1-(4-Morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333311
Morpholine;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 68723770
2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide
CID 91207174
3-[4-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]anilino]propanoic acid;2,2,2-trifluoroacetic acid
CID 117727758
3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]anilino]propanoic acid;2,2,2-trifluoroacetic acid
CID 117728239
(E)-1-Methyl-6-(8-morpholino-2-(2-(quinolin-2-yl)vinyl)imidazo[1,2-a]pyrazin-5-yl)-1,3-dihydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide trifluoroacetic acid salt
CID 117728332
2-[4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidin-1-yl]ethanol
CID 124114113
2-[4-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidin-1-yl]ethanol
CID 124114461
N-[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[1-(2-methoxyethyl)piperidin-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114478
2-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-6-[4-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]morpholin-3-yl]-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]ethanol
CID 130196933
2-[[1-[[6-[[5-fluoro-4-(9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-yl]-methylamino]ethanol
CID 142381719

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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158186564) is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OB(O)c1ccc(N2CCOCC2)cc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccc(N4CCOCC4)cc3)cnc12.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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is FZFAMIVXSBOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2.C14H12BrF3N4O.C10H14BNO3/c25-24(26,27)17-4-7-20-19(14-17)30-22(28-8-1-11-33)23-29-15-21(32(20)23)16-2-5-18(6-3-16)31-9-12-34-13-10-31;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;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h2-7,14-15,33H,1,8-13H2,(H,28,30);2-3,6-7,23H,1,4-5H2,(H,19,21);1-4,13-14H,5-8H2.
What are the key properties of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 1067.70 g/mol, XLogP of 6.86, 12 rotatable bonds, 6 hydrogen bond donors, and 16 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;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158186564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).