bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C18H16F2N8O6S — CID 139329411

IUPACbis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(n3ccc(F)n3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(n3ccc(F)n3)=CC1C2
InChIInChI=1S/C18H16F2N8O6S/c19-15-1-3-25(21-15)11-5-13-9-23(7-11)17(29)27(13)33-35(31,32)34-28-14-6-12(8-24(10-14)18(28)30)26-4-2-16(20)22-26/h1-6,13-14H,7-10H2
InChIKeyKFHWPAIGCTWDHO-UHFFFAOYSA-N
MW510.44 g/mol
LogP0.09
Rot. Bonds6

About bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 139329411) has the molecular formula C18H16F2N8O6S and a molecular weight of 510.44 g/mol. Its IUPAC name is bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Namebis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID139329411
Molecular FormulaC18H16F2N8O6S
Molecular Weight510.44 g/mol
Exact Mass510.09
IUPAC Namebis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESO=C1N2CC(n3ccc(F)n3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(n3ccc(F)n3)=CC1C2
InChIInChI=1S/C18H16F2N8O6S/c19-15-1-3-25(21-15)11-5-13-9-23(7-11)17(29)27(13)33-35(31,32)34-28-14-6-12(8-24(10-14)18(28)30)26-4-2-16(20)22-26/h1-6,13-14H,7-10H2
InChIKeyKFHWPAIGCTWDHO-UHFFFAOYSA-N
XLogP0.09
TPSA135.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 139329411) is bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is O=C1N2CC(n3ccc(F)n3)=CC(C2)N1OS(=O)(=O)ON1C(=O)N2CC(n3ccc(F)n3)=CC1C2.
What is the InChIKey of bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is KFHWPAIGCTWDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O6S/c19-15-1-3-25(21-15)11-5-13-9-23(7-11)17(29)27(13)33-35(31,32)34-28-14-6-12(8-24(10-14)18(28)30)26-4-2-16(20)22-26/h1-6,13-14H,7-10H2.
What are the key properties of bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 510.44 g/mol, XLogP of 0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3-fluoropyrazol-1-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 139329411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).