N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide

C21H21F2NO2 — CID 91768082

IUPACN-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide
SMILESO=C(Cc1cc(F)cc(F)c1)N[C@@H]1[C@@H](Cc2ccccc2)[C@H]2OCC[C@@H]12
InChIInChI=1S/C21H21F2NO2/c22-15-8-14(9-16(23)12-15)11-19(25)24-20-17-6-7-26-21(17)18(20)10-13-4-2-1-3-5-13/h1-5,8-9,12,17-18,20-21H,6-7,10-11H2,(H,24,25)/t17-,18+,20-,21-/m0/s1
InChIKeyMAKICUVGVSTTGC-YHELAOLJSA-N
MW357.40 g/mol
LogP3.27
Rot. Bonds5

About N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide

N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide (PubChem CID 91768082) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide
PubChem CID91768082
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC NameN-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide
SMILESO=C(Cc1cc(F)cc(F)c1)N[C@@H]1[C@@H](Cc2ccccc2)[C@H]2OCC[C@@H]12
InChIInChI=1S/C21H21F2NO2/c22-15-8-14(9-16(23)12-15)11-19(25)24-20-17-6-7-26-21(17)18(20)10-13-4-2-1-3-5-13/h1-5,8-9,12,17-18,20-21H,6-7,10-11H2,(H,24,25)/t17-,18+,20-,21-/m0/s1
InChIKeyMAKICUVGVSTTGC-YHELAOLJSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide?
The IUPAC name of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide (CID 91768082) is N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide?
The canonical SMILES for N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide is O=C(Cc1cc(F)cc(F)c1)N[C@@H]1[C@@H](Cc2ccccc2)[C@H]2OCC[C@@H]12.
What is the InChIKey of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide?
The InChIKey is MAKICUVGVSTTGC-YHELAOLJSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-15-8-14(9-16(23)12-15)11-19(25)24-20-17-6-7-26-21(17)18(20)10-13-4-2-1-3-5-13/h1-5,8-9,12,17-18,20-21H,6-7,10-11H2,(H,24,25)/t17-,18+,20-,21-/m0/s1.
What are the key properties of N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide?
N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide has a molecular weight of 357.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 91768082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).