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

C27H43F2N3O5 — CID 135294118

IUPAC6-(1,1-difluoro-2-hexadecoxy-2-hydroxyethoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCCCCCCCCCCCCCCCOC(O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C27H43F2N3O5/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/h16,18-19,23,25,33H,2-15,17,20-21H2,1H3
InChIKeyHLCOANOVBYLFKF-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.52
Rot. Bonds20

About 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

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 (PubChem CID 135294118) has the molecular formula C27H43F2N3O5 and a molecular weight of 527.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(1,1-difluoro-2-hexadecoxy-2-hydroxyethoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID135294118
Molecular FormulaC27H43F2N3O5
Molecular Weight527.65 g/mol
Exact Mass527.32
IUPAC Name6-(1,1-difluoro-2-hexadecoxy-2-hydroxyethoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCCCCCCCCCCCCCCCOC(O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2
InChIInChI=1S/C27H43F2N3O5/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/h16,18-19,23,25,33H,2-15,17,20-21H2,1H3
InChIKeyHLCOANOVBYLFKF-UHFFFAOYSA-N
XLogP6.52
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCOC(O)C(F)(F)ON1C(=O)N2CC(c3ncco3)=CC1C2.
What is the InChIKey of 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?
The InChIKey is HLCOANOVBYLFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F2N3O5/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/h16,18-19,23,25,33H,2-15,17,20-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 527.65 g/mol, XLogP of 6.52, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135294118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).