6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide

C17H19NO4 — CID 133266869

IUPAC6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)oc2c1
InChIInChI=1S/C17H19NO4/c1-9-11-4-3-10(20-2)7-15(11)22-16(9)17(19)18-13-8-14-12(13)5-6-21-14/h3-4,7,12-14H,5-6,8H2,1-2H3,(H,18,19)/t12-,13+,14+/m0/s1
InChIKeyZMAQLSSIHGWLRE-BFHYXJOUSA-N
MW301.34 g/mol
LogP2.66
Rot. Bonds3

About 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide

6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide (PubChem CID 133266869) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide
PubChem CID133266869
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)oc2c1
InChIInChI=1S/C17H19NO4/c1-9-11-4-3-10(20-2)7-15(11)22-16(9)17(19)18-13-8-14-12(13)5-6-21-14/h3-4,7,12-14H,5-6,8H2,1-2H3,(H,18,19)/t12-,13+,14+/m0/s1
InChIKeyZMAQLSSIHGWLRE-BFHYXJOUSA-N
XLogP2.66
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide (CID 133266869) is 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide is COc1ccc2c(C)c(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)oc2c1.
What is the InChIKey of 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ZMAQLSSIHGWLRE-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H19NO4/c1-9-11-4-3-10(20-2)7-15(11)22-16(9)17(19)18-13-8-14-12(13)5-6-21-14/h3-4,7,12-14H,5-6,8H2,1-2H3,(H,18,19)/t12-,13+,14+/m0/s1.
What are the key properties of 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide?
6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide has a molecular weight of 301.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 133266869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).