N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide

C16H15F2N3O4 — CID 167815089

IUPACN-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
SMILESO=C(NC[C@]12OCCC[C@H]1C2(F)F)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C16H15F2N3O4/c17-16(18)11-2-1-7-24-15(11,16)8-19-13(22)10-5-3-9(4-6-10)12-20-14(23)25-21-12/h3-6,11H,1-2,7-8H2,(H,19,22)(H,20,21,23)/t11-,15+/m1/s1
InChIKeyXSUWCWPWKZXJRT-ABAIWWIYSA-N
MW351.31 g/mol
LogP1.57
Rot. Bonds4

About N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide

N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 167815089) has the molecular formula C16H15F2N3O4 and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID167815089
Molecular FormulaC16H15F2N3O4
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC NameN-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
SMILESO=C(NC[C@]12OCCC[C@H]1C2(F)F)c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C16H15F2N3O4/c17-16(18)11-2-1-7-24-15(11,16)8-19-13(22)10-5-3-9(4-6-10)12-20-14(23)25-21-12/h3-6,11H,1-2,7-8H2,(H,19,22)(H,20,21,23)/t11-,15+/m1/s1
InChIKeyXSUWCWPWKZXJRT-ABAIWWIYSA-N
XLogP1.57
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide (CID 167815089) is N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide is O=C(NC[C@]12OCCC[C@H]1C2(F)F)c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is XSUWCWPWKZXJRT-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H15F2N3O4/c17-16(18)11-2-1-7-24-15(11,16)8-19-13(22)10-5-3-9(4-6-10)12-20-14(23)25-21-12/h3-6,11H,1-2,7-8H2,(H,19,22)(H,20,21,23)/t11-,15+/m1/s1.
What are the key properties of N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide?
N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 351.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 167815089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).