[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate

C16H6F6N2O7S2 — CID 153369865

IUPAC[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate
SMILESO=c1[nH]cc2ccc3c(OS(=O)(=O)C(F)(F)F)nc(OS(=O)(=O)C(F)(F)F)c4ccc1c2c34
InChIInChI=1S/C16H6F6N2O7S2/c17-15(18,19)32(26,27)30-13-8-2-1-6-5-23-12(25)7-3-4-9(11(8)10(6)7)14(24-13)31-33(28,29)16(20,21)22/h1-5H,(H,23,25)
InChIKeyDNSCXDRWFSLJPR-UHFFFAOYSA-N
MW516.35 g/mol
LogP3.12
Rot. Bonds4

About [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate

[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate (PubChem CID 153369865) has the molecular formula C16H6F6N2O7S2 and a molecular weight of 516.35 g/mol. Its IUPAC name is [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate
PubChem CID153369865
Molecular FormulaC16H6F6N2O7S2
Molecular Weight516.35 g/mol
Exact Mass515.95
IUPAC Name[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate
SMILESO=c1[nH]cc2ccc3c(OS(=O)(=O)C(F)(F)F)nc(OS(=O)(=O)C(F)(F)F)c4ccc1c2c34
InChIInChI=1S/C16H6F6N2O7S2/c17-15(18,19)32(26,27)30-13-8-2-1-6-5-23-12(25)7-3-4-9(11(8)10(6)7)14(24-13)31-33(28,29)16(20,21)22/h1-5H,(H,23,25)
InChIKeyDNSCXDRWFSLJPR-UHFFFAOYSA-N
XLogP3.12
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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 [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate (CID 153369865) is [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate is O=c1[nH]cc2ccc3c(OS(=O)(=O)C(F)(F)F)nc(OS(=O)(=O)C(F)(F)F)c4ccc1c2c34.
What is the InChIKey of [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate?
The InChIKey is DNSCXDRWFSLJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F6N2O7S2/c17-15(18,19)32(26,27)30-13-8-2-1-6-5-23-12(25)7-3-4-9(11(8)10(6)7)14(24-13)31-33(28,29)16(20,21)22/h1-5H,(H,23,25).
What are the key properties of [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate?
[14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate has a molecular weight of 516.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-oxo-7-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11-heptaen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153369865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).