(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate

C19H19F3N2O3S — CID 10093085

IUPAC(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate
SMILESCN1CCN2c3cccc(OS(=O)(=O)C(F)(F)F)c3Cc3ccccc3C2C1
InChIInChI=1S/C19H19F3N2O3S/c1-23-9-10-24-16-7-4-8-18(27-28(25,26)19(20,21)22)15(16)11-13-5-2-3-6-14(13)17(24)12-23/h2-8,17H,9-12H2,1H3
InChIKeyBGDYWOAZVWLZSA-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.31
Rot. Bonds2

About (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate

(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate (PubChem CID 10093085) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate
PubChem CID10093085
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate
SMILESCN1CCN2c3cccc(OS(=O)(=O)C(F)(F)F)c3Cc3ccccc3C2C1
InChIInChI=1S/C19H19F3N2O3S/c1-23-9-10-24-16-7-4-8-18(27-28(25,26)19(20,21)22)15(16)11-13-5-2-3-6-14(13)17(24)12-23/h2-8,17H,9-12H2,1H3
InChIKeyBGDYWOAZVWLZSA-UHFFFAOYSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate (CID 10093085) is (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate is CN1CCN2c3cccc(OS(=O)(=O)C(F)(F)F)c3Cc3ccccc3C2C1.
What is the InChIKey of (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate?
The InChIKey is BGDYWOAZVWLZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-23-9-10-24-16-7-4-8-18(27-28(25,26)19(20,21)22)15(16)11-13-5-2-3-6-14(13)17(24)12-23/h2-8,17H,9-12H2,1H3.
What are the key properties of (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate?
(5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate has a molecular weight of 412.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-16-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10093085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).