1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

C25H27ClF2N2O6 — CID 159215263

IUPAC1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(F)(F)OC1CC(c2nnc([C@@H]3C[C@@H]4O[C@H]3C[C@H]4CC(=O)[C@@H]3C[C@@H](O)c4cc(Cl)ccc4O3)o2)C1
InChIInChI=1S/C25H27ClF2N2O6/c1-25(27,28)36-14-4-12(5-14)23-29-30-24(35-23)16-9-20-11(7-21(16)34-20)6-18(32)22-10-17(31)15-8-13(26)2-3-19(15)33-22/h2-3,8,11-12,14,16-17,20-22,31H,4-7,9-10H2,1H3/t11-,12?,14?,16-,17-,20+,21+,22+/m1/s1
InChIKeyMBIPKMNAEXXTBI-YDJPBHNGSA-N
MW524.95 g/mol
LogP4.70
Rot. Bonds7

About 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 159215263) has the molecular formula C25H27ClF2N2O6 and a molecular weight of 524.95 g/mol. Its IUPAC name is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID159215263
Molecular FormulaC25H27ClF2N2O6
Molecular Weight524.95 g/mol
Exact Mass524.15
IUPAC Name1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(F)(F)OC1CC(c2nnc([C@@H]3C[C@@H]4O[C@H]3C[C@H]4CC(=O)[C@@H]3C[C@@H](O)c4cc(Cl)ccc4O3)o2)C1
InChIInChI=1S/C25H27ClF2N2O6/c1-25(27,28)36-14-4-12(5-14)23-29-30-24(35-23)16-9-20-11(7-21(16)34-20)6-18(32)22-10-17(31)15-8-13(26)2-3-19(15)33-22/h2-3,8,11-12,14,16-17,20-22,31H,4-7,9-10H2,1H3/t11-,12?,14?,16-,17-,20+,21+,22+/m1/s1
InChIKeyMBIPKMNAEXXTBI-YDJPBHNGSA-N
XLogP4.70
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (CID 159215263) is 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is CC(F)(F)OC1CC(c2nnc([C@@H]3C[C@@H]4O[C@H]3C[C@H]4CC(=O)[C@@H]3C[C@@H](O)c4cc(Cl)ccc4O3)o2)C1.
What is the InChIKey of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is MBIPKMNAEXXTBI-YDJPBHNGSA-N. The full InChI is InChI=1S/C25H27ClF2N2O6/c1-25(27,28)36-14-4-12(5-14)23-29-30-24(35-23)16-9-20-11(7-21(16)34-20)6-18(32)22-10-17(31)15-8-13(26)2-3-19(15)33-22/h2-3,8,11-12,14,16-17,20-22,31H,4-7,9-10H2,1H3/t11-,12?,14?,16-,17-,20+,21+,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 524.95 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 159215263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).