2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid

C23H19F3N4O4 — CID 117076695

IUPAC2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(c1cnc3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O2.C2HF3O2/c1-26-17-3-5-21-14(7-17)6-15(12-27-21)20-11-22-18-4-2-13(8-19(18)25-20)16-9-23-24-10-16;3-2(4,5)1(6)7/h2-5,7-11,15H,6,12H2,1H3,(H,23,24);(H,6,7)
InChIKeyUFAXYGLJKWCVJJ-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.38
Rot. Bonds3

About 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid

2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid (PubChem CID 117076695) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid
PubChem CID117076695
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(c1cnc3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O2.C2HF3O2/c1-26-17-3-5-21-14(7-17)6-15(12-27-21)20-11-22-18-4-2-13(8-19(18)25-20)16-9-23-24-10-16;3-2(4,5)1(6)7/h2-5,7-11,15H,6,12H2,1H3,(H,23,24);(H,6,7)
InChIKeyUFAXYGLJKWCVJJ-UHFFFAOYSA-N
XLogP4.38
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid (CID 117076695) is 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC(c1cnc3ccc(-c4cn[nH]c4)cc3n1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid?
The InChIKey is UFAXYGLJKWCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.C2HF3O2/c1-26-17-3-5-21-14(7-17)6-15(12-27-21)20-11-22-18-4-2-13(8-19(18)25-20)16-9-23-24-10-16;3-2(4,5)1(6)7/h2-5,7-11,15H,6,12H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid?
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid has a molecular weight of 472.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)quinoxaline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).