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

C18H21F2N3O5 — CID 135281029

IUPACcycloheptyl 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
SMILESO=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)OC1CCCCCC1
InChIInChI=1S/C18H21F2N3O5/c19-18(20,16(24)27-14-5-3-1-2-4-6-14)28-23-13-9-12(15-21-7-8-26-15)10-22(11-13)17(23)25/h7-9,13-14H,1-6,10-11H2
InChIKeySRMKXBHSDCKWAI-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.97
Rot. Bonds5

About 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

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 (PubChem CID 135281029) has the molecular formula C18H21F2N3O5 and a molecular weight of 397.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecycloheptyl 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 CID135281029
Molecular FormulaC18H21F2N3O5
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Namecycloheptyl 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
SMILESO=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)OC1CCCCCC1
InChIInChI=1S/C18H21F2N3O5/c19-18(20,16(24)27-14-5-3-1-2-4-6-14)28-23-13-9-12(15-21-7-8-26-15)10-22(11-13)17(23)25/h7-9,13-14H,1-6,10-11H2
InChIKeySRMKXBHSDCKWAI-UHFFFAOYSA-N
XLogP2.97
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N2CC(c3ncco3)=CC(C2)N1OC(F)(F)C(=O)OC1CCCCCC1.
What is the InChIKey of 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?
The InChIKey is SRMKXBHSDCKWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O5/c19-18(20,16(24)27-14-5-3-1-2-4-6-14)28-23-13-9-12(15-21-7-8-26-15)10-22(11-13)17(23)25/h7-9,13-14H,1-6,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 397.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135281029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).