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

C18H22F3NO3S — CID 138522112

IUPAC[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc13
InChIInChI=1S/C18H22F3NO3S/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)25-26(23,24)18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
InChIKeyFWQMRSWFMHVDGL-PVAVHDDUSA-N
MW389.44 g/mol
LogP3.60
Rot. Bonds2

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

[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 138522112) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is [(1S,9S,10S)-17-methyl-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-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID138522112
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc13
InChIInChI=1S/C18H22F3NO3S/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)25-26(23,24)18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
InChIKeyFWQMRSWFMHVDGL-PVAVHDDUSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-methyl-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-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 138522112) is [(1S,9S,10S)-17-methyl-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-methyl-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-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc13.
What is the InChIKey of [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is FWQMRSWFMHVDGL-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H22F3NO3S/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)25-26(23,24)18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 389.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138522112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).