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

C40H36BBrF6N8O4 — CID 158428776

IUPAC3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOB(O)c1ccccc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccccc3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C20H17F3N4O.C14H12BrF3N4O.C6H7BO2/c21-20(22,23)14-7-8-16-15(11-14)26-18(24-9-4-10-28)19-25-12-17(27(16)19)13-5-2-1-3-6-13;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;8-7(9)6-4-2-1-3-5-6/h1-3,5-8,11-12,28H,4,9-10H2,(H,24,26);2-3,6-7,23H,1,4-5H2,(H,19,21);1-5,8-9H
InChIKeyHBJVODAUTPKMJM-UHFFFAOYSA-N
MW897.48 g/mol
LogP7.19
Rot. Bonds10

About 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;phenylboronic acid;3-[[1-phenyl-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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158428776) has the molecular formula C40H36BBrF6N8O4 and a molecular weight of 897.48 g/mol. Its IUPAC name is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;phenylboronic acid;3-[[1-phenyl-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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID158428776
Molecular FormulaC40H36BBrF6N8O4
Molecular Weight897.48 g/mol
Exact Mass896.20
IUPAC Name3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOB(O)c1ccccc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccccc3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
InChIInChI=1S/C20H17F3N4O.C14H12BrF3N4O.C6H7BO2/c21-20(22,23)14-7-8-16-15(11-14)26-18(24-9-4-10-28)19-25-12-17(27(16)19)13-5-2-1-3-6-13;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;8-7(9)6-4-2-1-3-5-6/h1-3,5-8,11-12,28H,4,9-10H2,(H,24,26);2-3,6-7,23H,1,4-5H2,(H,19,21);1-5,8-9H
InChIKeyHBJVODAUTPKMJM-UHFFFAOYSA-N
XLogP7.19
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.48
LogP ≤ 57.19
H-Bond Donors ≤ 56
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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Related Compounds

3-{[7-(Trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25070092
3-(1-Bromo-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-4-ylamino)-propan-1-ol
CID 25070093
N-{3-[4-(3-Hydroxy-propylamino)-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-1-yl]-phenyl}-acetamide
CID 25070420
3-{[7-(Trifluoromethyl)-1-vinylimidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25070424
3-[[1-(2-Aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070425
3-[[1-[4-(Aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070744
3-[[1-Phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25071070
3-({8-[(Pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 25120171
3-{(1-(Aminomethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25120533
3-({1-[(Benzylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 25120534
3-[[1-(1-Benzyltriazol-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333300
3-({1-Iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl}amino)propan-1-ol
CID 59333310

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;phenylboronic acid;3-[[1-phenyl-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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158428776) is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;phenylboronic acid;3-[[1-phenyl-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;phenylboronic acid;3-[[1-phenyl-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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OB(O)c1ccccc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccccc3)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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is HBJVODAUTPKMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O.C14H12BrF3N4O.C6H7BO2/c21-20(22,23)14-7-8-16-15(11-14)26-18(24-9-4-10-28)19-25-12-17(27(16)19)13-5-2-1-3-6-13;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;8-7(9)6-4-2-1-3-5-6/h1-3,5-8,11-12,28H,4,9-10H2,(H,24,26);2-3,6-7,23H,1,4-5H2,(H,19,21);1-5,8-9H.
What are the key properties of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;phenylboronic acid;3-[[1-phenyl-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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 897.48 g/mol, XLogP of 7.19, 10 rotatable bonds, 6 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;phenylboronic acid;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158428776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).