[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C17H20F3NO3S — CID 134490421

IUPAC[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C(F)(F)F
InChIInChI=1S/C17H20F3NO3S/c18-17(19,20)25(22,23)24-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-21-15)14(11)10-12/h4-5,10,13,15,21H,1-3,6-9H2/t13-,15+,16+/m1/s1
InChIKeyIIKMMXUELCGKAI-KBMXLJTQSA-N
MW375.41 g/mol
LogP3.26
Rot. Bonds2

About [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 134490421) has the molecular formula C17H20F3NO3S and a molecular weight of 375.41 g/mol. Its IUPAC name is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID134490421
Molecular FormulaC17H20F3NO3S
Molecular Weight375.41 g/mol
Exact Mass375.11
IUPAC Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C(F)(F)F
InChIInChI=1S/C17H20F3NO3S/c18-17(19,20)25(22,23)24-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-21-15)14(11)10-12/h4-5,10,13,15,21H,1-3,6-9H2/t13-,15+,16+/m1/s1
InChIKeyIIKMMXUELCGKAI-KBMXLJTQSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 134490421) is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C(F)(F)F.
What is the InChIKey of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is IIKMMXUELCGKAI-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H20F3NO3S/c18-17(19,20)25(22,23)24-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-21-15)14(11)10-12/h4-5,10,13,15,21H,1-3,6-9H2/t13-,15+,16+/m1/s1.
What are the key properties of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 375.41 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134490421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).