N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide

C18H21NO3 — CID 91782943

IUPACN-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide
SMILESCC[C@@H]1[C@H](NC(=O)c2ccc3oc(C)cc3c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H21NO3/c1-3-13-16(14-6-7-21-17(13)14)19-18(20)11-4-5-15-12(9-11)8-10(2)22-15/h4-5,8-9,13-14,16-17H,3,6-7H2,1-2H3,(H,19,20)/t13-,14+,16+,17-/m1/s1
InChIKeyJPVHQOOCKWCSCG-YQFWSFKMSA-N
MW299.37 g/mol
LogP3.28
Rot. Bonds3

About N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide

N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide (PubChem CID 91782943) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide
PubChem CID91782943
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC NameN-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide
SMILESCC[C@@H]1[C@H](NC(=O)c2ccc3oc(C)cc3c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H21NO3/c1-3-13-16(14-6-7-21-17(13)14)19-18(20)11-4-5-15-12(9-11)8-10(2)22-15/h4-5,8-9,13-14,16-17H,3,6-7H2,1-2H3,(H,19,20)/t13-,14+,16+,17-/m1/s1
InChIKeyJPVHQOOCKWCSCG-YQFWSFKMSA-N
XLogP3.28
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide (CID 91782943) is N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide is CC[C@@H]1[C@H](NC(=O)c2ccc3oc(C)cc3c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide?
The InChIKey is JPVHQOOCKWCSCG-YQFWSFKMSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-13-16(14-6-7-21-17(13)14)19-18(20)11-4-5-15-12(9-11)8-10(2)22-15/h4-5,8-9,13-14,16-17H,3,6-7H2,1-2H3,(H,19,20)/t13-,14+,16+,17-/m1/s1.
What are the key properties of N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide?
N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6S,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 91782943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).