hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C17H21F2N3O5 — CID 135294084

IUPAChexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCCCCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C17H21F2N3O5/c1-2-3-4-5-7-26-15(23)17(18,19)27-22-13-9-12(14-20-6-8-25-14)10-21(11-13)16(22)24/h6,8-9,13H,2-5,7,10-11H2,1H3
InChIKeyDRHUDHHXFAUKFR-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.83
Rot. Bonds9

About hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 135294084) has the molecular formula C17H21F2N3O5 and a molecular weight of 385.37 g/mol. Its IUPAC name is hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

Compound Namehexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID135294084
Molecular FormulaC17H21F2N3O5
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Namehexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCCCCCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C17H21F2N3O5/c1-2-3-4-5-7-26-15(23)17(18,19)27-22-13-9-12(14-20-6-8-25-14)10-21(11-13)16(22)24/h6,8-9,13H,2-5,7,10-11H2,1H3
InChIKeyDRHUDHHXFAUKFR-UHFFFAOYSA-N
XLogP2.83
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The IUPAC name of hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 135294084) is hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.
What is the SMILES notation for hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The canonical SMILES for hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CCCCCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The InChIKey is DRHUDHHXFAUKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O5/c1-2-3-4-5-7-26-15(23)17(18,19)27-22-13-9-12(14-20-6-8-25-14)10-21(11-13)16(22)24/h6,8-9,13H,2-5,7,10-11H2,1H3.
What are the key properties of hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 385.37 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 135294084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).