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

C21H21F4NO5S — CID 87408123

IUPAC[(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
SMILESCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(O)c1-3
InChIInChI=1S/C21H21F4NO5S/c1-2-26-7-5-13-9-14(30-8-6-22)11-15-18(13)16(26)10-12-3-4-17(20(27)19(12)15)31-32(28,29)21(23,24)25/h3-4,9,11,16,27H,2,5-8,10H2,1H3/t16-/m1/s1
InChIKeyBAJUBFQOYNPREP-MRXNPFEDSA-N
MW475.46 g/mol
LogP4.11
Rot. Bonds6

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

[(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate (PubChem CID 87408123) has the molecular formula C21H21F4NO5S and a molecular weight of 475.46 g/mol. Its IUPAC name is [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
PubChem CID87408123
Molecular FormulaC21H21F4NO5S
Molecular Weight475.46 g/mol
Exact Mass475.11
IUPAC Name[(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
SMILESCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(O)c1-3
InChIInChI=1S/C21H21F4NO5S/c1-2-26-7-5-13-9-14(30-8-6-22)11-15-18(13)16(26)10-12-3-4-17(20(27)19(12)15)31-32(28,29)21(23,24)25/h3-4,9,11,16,27H,2,5-8,10H2,1H3/t16-/m1/s1
InChIKeyBAJUBFQOYNPREP-MRXNPFEDSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.11
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 [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate (CID 87408123) is [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate is CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(O)c1-3.
What is the InChIKey of [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
The InChIKey is BAJUBFQOYNPREP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F4NO5S/c1-2-26-7-5-13-9-14(30-8-6-22)11-15-18(13)16(26)10-12-3-4-17(20(27)19(12)15)31-32(28,29)21(23,24)25/h3-4,9,11,16,27H,2,5-8,10H2,1H3/t16-/m1/s1.
What are the key properties of [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate?
[(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate has a molecular weight of 475.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87408123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).