2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C21H27NO3 — CID 164692964

IUPAC2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)Cc1coc2cc(C)cc(C)c12
InChIInChI=1S/C21H27NO3/c1-4-21(12-23)10-16-5-6-18(21)22(16)19(24)9-15-11-25-17-8-13(2)7-14(3)20(15)17/h7-8,11,16,18,23H,4-6,9-10,12H2,1-3H3/t16-,18+,21-/m1/s1
InChIKeyWEKGHYYBALRLBJ-PLMTUMEDSA-N
MW341.45 g/mol
LogP3.74
Rot. Bonds4

About 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 164692964) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
PubChem CID164692964
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)Cc1coc2cc(C)cc(C)c12
InChIInChI=1S/C21H27NO3/c1-4-21(12-23)10-16-5-6-18(21)22(16)19(24)9-15-11-25-17-8-13(2)7-14(3)20(15)17/h7-8,11,16,18,23H,4-6,9-10,12H2,1-3H3/t16-,18+,21-/m1/s1
InChIKeyWEKGHYYBALRLBJ-PLMTUMEDSA-N
XLogP3.74
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 164692964) is 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.
What is the SMILES notation for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The canonical SMILES for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)Cc1coc2cc(C)cc(C)c12.
What is the InChIKey of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The InChIKey is WEKGHYYBALRLBJ-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-21(12-23)10-16-5-6-18(21)22(16)19(24)9-15-11-25-17-8-13(2)7-14(3)20(15)17/h7-8,11,16,18,23H,4-6,9-10,12H2,1-3H3/t16-,18+,21-/m1/s1.
What are the key properties of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 341.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 164692964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).