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

C27H41F2N3O5 — CID 135298759

IUPAChexadecyl 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
SMILESCCCCCCCCCCCCCCCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C27H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-25(33)27(28,29)37-32-23-19-22(24-30-16-18-35-24)20-31(21-23)26(32)34/h16,18-19,23H,2-15,17,20-21H2,1H3
InChIKeyFDZXJMJVMUZIGU-UHFFFAOYSA-N
MW525.64 g/mol
LogP6.73
Rot. Bonds19

About 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

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 (PubChem CID 135298759) has the molecular formula C27H41F2N3O5 and a molecular weight of 525.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexadecyl 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 CID135298759
Molecular FormulaC27H41F2N3O5
Molecular Weight525.64 g/mol
Exact Mass525.30
IUPAC Namehexadecyl 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
SMILESCCCCCCCCCCCCCCCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C27H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-25(33)27(28,29)37-32-23-19-22(24-30-16-18-35-24)20-31(21-23)26(32)34/h16,18-19,23H,2-15,17,20-21H2,1H3
InChIKeyFDZXJMJVMUZIGU-UHFFFAOYSA-N
XLogP6.73
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCOC(=O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of 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?
The InChIKey is FDZXJMJVMUZIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-25(33)27(28,29)37-32-23-19-22(24-30-16-18-35-24)20-31(21-23)26(32)34/h16,18-19,23H,2-15,17,20-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 525.64 g/mol, XLogP of 6.73, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135298759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).