[(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C18H22F3NO4S — CID 164679064

IUPAC[(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESCN1CC[C@@]23C[C@@H](O)CC[C@@H]2[C@@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc13
InChIInChI=1S/C18H22F3NO4S/c1-22-7-6-17-10-12(23)3-5-14(17)16(22)8-11-2-4-13(9-15(11)17)26-27(24,25)18(19,20)21/h2,4,9,12,14,16,23H,3,5-8,10H2,1H3/t12-,14+,16-,17+/m0/s1
InChIKeyRUCWFBDLLOOBPV-JSQNDZKTSA-N
MW405.44 g/mol
LogP2.57
Rot. Bonds2

About [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

[(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 164679064) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID164679064
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name[(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESCN1CC[C@@]23C[C@@H](O)CC[C@@H]2[C@@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc13
InChIInChI=1S/C18H22F3NO4S/c1-22-7-6-17-10-12(23)3-5-14(17)16(22)8-11-2-4-13(9-15(11)17)26-27(24,25)18(19,20)21/h2,4,9,12,14,16,23H,3,5-8,10H2,1H3/t12-,14+,16-,17+/m0/s1
InChIKeyRUCWFBDLLOOBPV-JSQNDZKTSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 164679064) is [(1R,9S,10S,13S)-13-hydroxy-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 [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is CN1CC[C@@]23C[C@@H](O)CC[C@@H]2[C@@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)cc13.
What is the InChIKey of [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is RUCWFBDLLOOBPV-JSQNDZKTSA-N. The full InChI is InChI=1S/C18H22F3NO4S/c1-22-7-6-17-10-12(23)3-5-14(17)16(22)8-11-2-4-13(9-15(11)17)26-27(24,25)18(19,20)21/h2,4,9,12,14,16,23H,3,5-8,10H2,1H3/t12-,14+,16-,17+/m0/s1.
What are the key properties of [(1R,9S,10S,13S)-13-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[(1R,9S,10S,13S)-13-hydroxy-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 405.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S,13S)-13-hydroxy-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 164679064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).