2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C16H15Cl2NO3 — CID 154785053

IUPAC2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESO=C(Cc1coc2c(Cl)c(Cl)ccc12)N1C[C@@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C16H15Cl2NO3/c17-13-2-1-9-8(7-22-16(9)15(13)18)3-14(21)19-4-10-11(5-19)12(10)6-20/h1-2,7,10-12,20H,3-6H2/t10-,11+,12?
InChIKeyZBZIGUZEPCPOKM-FOSCPWQOSA-N
MW340.21 g/mol
LogP2.98
Rot. Bonds3

About 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 154785053) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID154785053
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESO=C(Cc1coc2c(Cl)c(Cl)ccc12)N1C[C@@H]2C(CO)[C@@H]2C1
InChIInChI=1S/C16H15Cl2NO3/c17-13-2-1-9-8(7-22-16(9)15(13)18)3-14(21)19-4-10-11(5-19)12(10)6-20/h1-2,7,10-12,20H,3-6H2/t10-,11+,12?
InChIKeyZBZIGUZEPCPOKM-FOSCPWQOSA-N
XLogP2.98
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 154785053) is 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is O=C(Cc1coc2c(Cl)c(Cl)ccc12)N1C[C@@H]2C(CO)[C@@H]2C1.
What is the InChIKey of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is ZBZIGUZEPCPOKM-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-13-2-1-9-8(7-22-16(9)15(13)18)3-14(21)19-4-10-11(5-19)12(10)6-20/h1-2,7,10-12,20H,3-6H2/t10-,11+,12?.
What are the key properties of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 340.21 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 154785053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).