(8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate

C10H9FN2O5S — CID 159450830

IUPAC(8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
SMILESO=C1N2CC(c3ccccc3C2F)N1OS(=O)(=O)O
InChIInChI=1S/C10H9FN2O5S/c11-9-7-4-2-1-3-6(7)8-5-12(9)10(14)13(8)18-19(15,16)17/h1-4,8-9H,5H2,(H,15,16,17)
InChIKeyLTIVFFNRQRHQMD-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.18
Rot. Bonds2

About (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate

(8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate (PubChem CID 159450830) has the molecular formula C10H9FN2O5S and a molecular weight of 288.26 g/mol. Its IUPAC name is (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate.

Molecular Properties

Compound Name(8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
PubChem CID159450830
Molecular FormulaC10H9FN2O5S
Molecular Weight288.26 g/mol
Exact Mass288.02
IUPAC Name(8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
SMILESO=C1N2CC(c3ccccc3C2F)N1OS(=O)(=O)O
InChIInChI=1S/C10H9FN2O5S/c11-9-7-4-2-1-3-6(7)8-5-12(9)10(14)13(8)18-19(15,16)17/h1-4,8-9H,5H2,(H,15,16,17)
InChIKeyLTIVFFNRQRHQMD-UHFFFAOYSA-N
XLogP1.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

(8-Carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 9840741
[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 69345813
[(1S)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 69345816
[8-(Hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 69345820
[(1S,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 69346516
[(1R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 69346521
9,11-Diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxamide
CID 69849240
[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90694718
sodium [(1R,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carbonyl]azanide
CID 141603854
[(1R,8R)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 141603855
2-hydroxy-10a-methyl-5,10-dihydro-1H-imidazo[1,5-b]isoquinolin-3-one
CID 143193655
[(1R,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 145789136

Frequently Asked Questions

What is the IUPAC name of (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate?
The IUPAC name of (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate (CID 159450830) is (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate.
What is the SMILES notation for (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate?
The canonical SMILES for (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate is O=C1N2CC(c3ccccc3C2F)N1OS(=O)(=O)O.
What is the InChIKey of (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate?
The InChIKey is LTIVFFNRQRHQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O5S/c11-9-7-4-2-1-3-6(7)8-5-12(9)10(14)13(8)18-19(15,16)17/h1-4,8-9H,5H2,(H,15,16,17).
What are the key properties of (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate?
(8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate has a molecular weight of 288.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate is sourced from PubChem (CID 159450830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).