heptan-4-yl 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

C18H23F2N3O5 — CID 135294158

IUPACheptan-4-yl 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
SMILESCCCC(CCC)OC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C18H23F2N3O5/c1-3-5-14(6-4-2)27-16(24)18(19,20)28-23-13-9-12(15-21-7-8-26-15)10-22(11-13)17(23)25/h7-9,13-14H,3-6,10-11H2,1-2H3
InChIKeyKRGSTZVEICHXJL-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.21
Rot. Bonds9

About heptan-4-yl 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

heptan-4-yl 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 135294158) has the molecular formula C18H23F2N3O5 and a molecular weight of 399.39 g/mol. Its IUPAC name is heptan-4-yl 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 Nameheptan-4-yl 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 CID135294158
Molecular FormulaC18H23F2N3O5
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Nameheptan-4-yl 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
SMILESCCCC(CCC)OC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C18H23F2N3O5/c1-3-5-14(6-4-2)27-16(24)18(19,20)28-23-13-9-12(15-21-7-8-26-15)10-22(11-13)17(23)25/h7-9,13-14H,3-6,10-11H2,1-2H3
InChIKeyKRGSTZVEICHXJL-UHFFFAOYSA-N
XLogP3.21
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze heptan-4-yl 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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Launch Full Analysis

Related Compounds

Ethyl 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 122673386
ethyl 2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 122678031
2,2-difluoro-2-[[(5R)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134392467
2,2-Difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 135281018
Cyclohexyl 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 135281024
Cycloheptyl 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 135281029
(2,2,6,6-Tetramethyloxan-4-yl) 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 135281032
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
6-(1,1-Difluoro-2-hexadecoxy-2-hydroxyethoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 135294118
heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
CID 135298696
Hexadecyl 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 135298759
(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
CID 135298760

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 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 heptan-4-yl 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 135294158) is heptan-4-yl 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 heptan-4-yl 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 heptan-4-yl 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 CCCC(CCC)OC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of heptan-4-yl 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 KRGSTZVEICHXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O5/c1-3-5-14(6-4-2)27-16(24)18(19,20)28-23-13-9-12(15-21-7-8-26-15)10-22(11-13)17(23)25/h7-9,13-14H,3-6,10-11H2,1-2H3.
What are the key properties of heptan-4-yl 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?
heptan-4-yl 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 399.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 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 135294158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).