6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C12H11F2N3O4 — CID 135298763

IUPAC6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C12H11F2N3O4/c1-7(18)12(13,14)21-17-9-4-8(10-15-2-3-20-10)5-16(6-9)11(17)19/h2-4,9H,5-6H2,1H3
InChIKeyHAGLPTBDQGZPOA-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.29
Rot. Bonds4

About 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 135298763) has the molecular formula C12H11F2N3O4 and a molecular weight of 299.23 g/mol. Its IUPAC name is 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID135298763
Molecular FormulaC12H11F2N3O4
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC Name6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C12H11F2N3O4/c1-7(18)12(13,14)21-17-9-4-8(10-15-2-3-20-10)5-16(6-9)11(17)19/h2-4,9H,5-6H2,1H3
InChIKeyHAGLPTBDQGZPOA-UHFFFAOYSA-N
XLogP1.29
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 135298763) is 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is CC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is HAGLPTBDQGZPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4/c1-7(18)12(13,14)21-17-9-4-8(10-15-2-3-20-10)5-16(6-9)11(17)19/h2-4,9H,5-6H2,1H3.
What are the key properties of 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 299.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 135298763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).