1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

C16H18BrNO2 — CID 116576152

IUPAC1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(Cc1cc(Br)cc2c1OCC2)C1CC2CCC1N2
InChIInChI=1S/C16H18BrNO2/c17-11-5-9-3-4-20-16(9)10(6-11)7-15(19)13-8-12-1-2-14(13)18-12/h5-6,12-14,18H,1-4,7-8H2
InChIKeyYEIJJEYWLJSMSB-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.64
Rot. Bonds3

About 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (PubChem CID 116576152) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
PubChem CID116576152
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(Cc1cc(Br)cc2c1OCC2)C1CC2CCC1N2
InChIInChI=1S/C16H18BrNO2/c17-11-5-9-3-4-20-16(9)10(6-11)7-15(19)13-8-12-1-2-14(13)18-12/h5-6,12-14,18H,1-4,7-8H2
InChIKeyYEIJJEYWLJSMSB-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116575981
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-morpholin-3-ylethanone
CID 116576444
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
CID 116563807
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 116576079
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
CID 116559463
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116576070
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (CID 116576152) is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is O=C(Cc1cc(Br)cc2c1OCC2)C1CC2CCC1N2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The InChIKey is YEIJJEYWLJSMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-11-5-9-3-4-20-16(9)10(6-11)7-15(19)13-8-12-1-2-14(13)18-12/h5-6,12-14,18H,1-4,7-8H2.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone has a molecular weight of 336.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 116576152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).