(5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate

C15H14F3N5O3S — CID 58299622

IUPAC(5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate
SMILESNc1ncc2c3ccnc(OS(=O)(=O)C(F)(F)F)c3n(C3CCCC3)c2n1
InChIInChI=1S/C15H14F3N5O3S/c16-15(17,18)27(24,25)26-13-11-9(5-6-20-13)10-7-21-14(19)22-12(10)23(11)8-3-1-2-4-8/h5-8H,1-4H2,(H2,19,21,22)
InChIKeyQDHVSWQWZRRVJV-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.91
Rot. Bonds3

About (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate

(5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate (PubChem CID 58299622) has the molecular formula C15H14F3N5O3S and a molecular weight of 401.37 g/mol. Its IUPAC name is (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate
PubChem CID58299622
Molecular FormulaC15H14F3N5O3S
Molecular Weight401.37 g/mol
Exact Mass401.08
IUPAC Name(5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate
SMILESNc1ncc2c3ccnc(OS(=O)(=O)C(F)(F)F)c3n(C3CCCC3)c2n1
InChIInChI=1S/C15H14F3N5O3S/c16-15(17,18)27(24,25)26-13-11-9(5-6-20-13)10-7-21-14(19)22-12(10)23(11)8-3-1-2-4-8/h5-8H,1-4H2,(H2,19,21,22)
InChIKeyQDHVSWQWZRRVJV-UHFFFAOYSA-N
XLogP2.91
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate?
The IUPAC name of (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate (CID 58299622) is (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate is Nc1ncc2c3ccnc(OS(=O)(=O)C(F)(F)F)c3n(C3CCCC3)c2n1.
What is the InChIKey of (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate?
The InChIKey is QDHVSWQWZRRVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3S/c16-15(17,18)27(24,25)26-13-11-9(5-6-20-13)10-7-21-14(19)22-12(10)23(11)8-3-1-2-4-8/h5-8H,1-4H2,(H2,19,21,22).
What are the key properties of (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate?
(5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate has a molecular weight of 401.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58299622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).