[4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H18F2N4O8S — CID 123255371

IUPAC[4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC1COCCN1)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18F2N4O8S/c13-12(14)3-8(10(19)16-25-6-7-5-24-2-1-15-7)17-4-9(12)18(11(17)20)26-27(21,22)23/h7-9,15H,1-6H2,(H,16,19)(H,21,22,23)
InChIKeyVVHDOIPOWXYAFB-UHFFFAOYSA-N
MW416.36 g/mol
LogP-1.73
Rot. Bonds6

About [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123255371) has the molecular formula C12H18F2N4O8S and a molecular weight of 416.36 g/mol. Its IUPAC name is [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123255371
Molecular FormulaC12H18F2N4O8S
Molecular Weight416.36 g/mol
Exact Mass416.08
IUPAC Name[4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC1COCCN1)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18F2N4O8S/c13-12(14)3-8(10(19)16-25-6-7-5-24-2-1-15-7)17-4-9(12)18(11(17)20)26-27(21,22)23/h7-9,15H,1-6H2,(H,16,19)(H,21,22,23)
InChIKeyVVHDOIPOWXYAFB-UHFFFAOYSA-N
XLogP-1.73
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123255371) is [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCC1COCCN1)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VVHDOIPOWXYAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O8S/c13-12(14)3-8(10(19)16-25-6-7-5-24-2-1-15-7)17-4-9(12)18(11(17)20)26-27(21,22)23/h7-9,15H,1-6H2,(H,16,19)(H,21,22,23).
What are the key properties of [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 416.36 g/mol, XLogP of -1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123255371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).