(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate

C17H22F3NO5S — CID 54345976

IUPAC(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate
SMILESCCC1CC(CC)C2C3CC(c4c3c(O)n(OS(=O)(=O)C(F)(F)F)c4O)C12
InChIInChI=1S/C17H22F3NO5S/c1-3-7-5-8(4-2)12-10-6-9(11(7)12)13-14(10)16(23)21(15(13)22)26-27(24,25)17(18,19)20/h7-12,22-23H,3-6H2,1-2H3
InChIKeyUCIKQQPSOBXHIQ-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.45
Rot. Bonds4

About (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate

(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate (PubChem CID 54345976) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate
PubChem CID54345976
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Name(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate
SMILESCCC1CC(CC)C2C3CC(c4c3c(O)n(OS(=O)(=O)C(F)(F)F)c4O)C12
InChIInChI=1S/C17H22F3NO5S/c1-3-7-5-8(4-2)12-10-6-9(11(7)12)13-14(10)16(23)21(15(13)22)26-27(24,25)17(18,19)20/h7-12,22-23H,3-6H2,1-2H3
InChIKeyUCIKQQPSOBXHIQ-UHFFFAOYSA-N
XLogP3.45
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate?
The IUPAC name of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate (CID 54345976) is (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate is CCC1CC(CC)C2C3CC(c4c3c(O)n(OS(=O)(=O)C(F)(F)F)c4O)C12.
What is the InChIKey of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate?
The InChIKey is UCIKQQPSOBXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-3-7-5-8(4-2)12-10-6-9(11(7)12)13-14(10)16(23)21(15(13)22)26-27(24,25)17(18,19)20/h7-12,22-23H,3-6H2,1-2H3.
What are the key properties of (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate?
(9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate has a molecular weight of 409.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,11-diethyl-3,5-dihydroxy-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-dien-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54345976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).