[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate

C22H23F4NO5S — CID 140613298

IUPAC[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
SMILESCCN1CCc2cc(OCC(C)F)cc3c2C1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(O)c1-3
InChIInChI=1S/C22H23F4NO5S/c1-3-27-7-6-14-8-15(31-11-12(2)23)10-16-19(14)17(27)9-13-4-5-18(21(28)20(13)16)32-33(29,30)22(24,25)26/h4-5,8,10,12,17,28H,3,6-7,9,11H2,1-2H3
InChIKeyKULOSJJDOIFNNP-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.50
Rot. Bonds6

About [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate

[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate (PubChem CID 140613298) has the molecular formula C22H23F4NO5S and a molecular weight of 489.49 g/mol. Its IUPAC name is [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
PubChem CID140613298
Molecular FormulaC22H23F4NO5S
Molecular Weight489.49 g/mol
Exact Mass489.12
IUPAC Name[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
SMILESCCN1CCc2cc(OCC(C)F)cc3c2C1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(O)c1-3
InChIInChI=1S/C22H23F4NO5S/c1-3-27-7-6-14-8-15(31-11-12(2)23)10-16-19(14)17(27)9-13-4-5-18(21(28)20(13)16)32-33(29,30)22(24,25)26/h4-5,8,10,12,17,28H,3,6-7,9,11H2,1-2H3
InChIKeyKULOSJJDOIFNNP-UHFFFAOYSA-N
XLogP4.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.50
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'}

Analyze [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
The IUPAC name of [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate (CID 140613298) is [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate is CCN1CCc2cc(OCC(C)F)cc3c2C1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(O)c1-3.
What is the InChIKey of [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
The InChIKey is KULOSJJDOIFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO5S/c1-3-27-7-6-14-8-15(31-11-12(2)23)10-16-19(14)17(27)9-13-4-5-18(21(28)20(13)16)32-33(29,30)22(24,25)26/h4-5,8,10,12,17,28H,3,6-7,9,11H2,1-2H3.
What are the key properties of [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate has a molecular weight of 489.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140613298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).