[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate

C15H20F3N3O6S — CID 54391555

IUPAC[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(O)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C15H20F3N3O6S/c1-14(2,22)8-19-11-9-6-4-3-5-7-10(9)20-13(12(11)21(23)24)27-28(25,26)15(16,17)18/h22H,3-8H2,1-2H3,(H,19,20)
InChIKeyVGZUCBPWTJEXEZ-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.67
Rot. Bonds6

About [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate

[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (PubChem CID 54391555) has the molecular formula C15H20F3N3O6S and a molecular weight of 427.40 g/mol. Its IUPAC name is [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
PubChem CID54391555
Molecular FormulaC15H20F3N3O6S
Molecular Weight427.40 g/mol
Exact Mass427.10
IUPAC Name[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(O)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C15H20F3N3O6S/c1-14(2,22)8-19-11-9-6-4-3-5-7-10(9)20-13(12(11)21(23)24)27-28(25,26)15(16,17)18/h22H,3-8H2,1-2H3,(H,19,20)
InChIKeyVGZUCBPWTJEXEZ-UHFFFAOYSA-N
XLogP2.67
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (CID 54391555) is [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is CC(C)(O)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCCC2.
What is the InChIKey of [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The InChIKey is VGZUCBPWTJEXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O6S/c1-14(2,22)8-19-11-9-6-4-3-5-7-10(9)20-13(12(11)21(23)24)27-28(25,26)15(16,17)18/h22H,3-8H2,1-2H3,(H,19,20).
What are the key properties of [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate has a molecular weight of 427.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54391555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).