[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate

C20H16F4N2O5S — CID 162567959

IUPAC[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1cc2oc3c4ccc(F)cc4[nH]c(=O)c3c2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F4N2O5S/c1-3-26(4-2)14-9-15-12(8-16(14)31-32(28,29)20(22,23)24)17-18(30-15)11-6-5-10(21)7-13(11)25-19(17)27/h5-9H,3-4H2,1-2H3,(H,25,27)
InChIKeyQJMJSJNKHMQKDK-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.64
Rot. Bonds5

About [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate

[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate (PubChem CID 162567959) has the molecular formula C20H16F4N2O5S and a molecular weight of 472.42 g/mol. Its IUPAC name is [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate
PubChem CID162567959
Molecular FormulaC20H16F4N2O5S
Molecular Weight472.42 g/mol
Exact Mass472.07
IUPAC Name[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1cc2oc3c4ccc(F)cc4[nH]c(=O)c3c2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F4N2O5S/c1-3-26(4-2)14-9-15-12(8-16(14)31-32(28,29)20(22,23)24)17-18(30-15)11-6-5-10(21)7-13(11)25-19(17)27/h5-9H,3-4H2,1-2H3,(H,25,27)
InChIKeyQJMJSJNKHMQKDK-UHFFFAOYSA-N
XLogP4.64
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate (CID 162567959) is [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate is CCN(CC)c1cc2oc3c4ccc(F)cc4[nH]c(=O)c3c2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is QJMJSJNKHMQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O5S/c1-3-26(4-2)14-9-15-12(8-16(14)31-32(28,29)20(22,23)24)17-18(30-15)11-6-5-10(21)7-13(11)25-19(17)27/h5-9H,3-4H2,1-2H3,(H,25,27).
What are the key properties of [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate?
[9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 472.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(diethylamino)-3-fluoro-6-oxo-5H-[1]benzofuro[3,2-c]quinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162567959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).