1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

C16H20BrNO2 — CID 116582740

IUPAC1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(Cc1cc(Br)cc2c1OCC2)C1CCCCCN1
InChIInChI=1S/C16H20BrNO2/c17-13-8-11-5-7-20-16(11)12(9-13)10-15(19)14-4-2-1-3-6-18-14/h8-9,14,18H,1-7,10H2
InChIKeyUGERFSZFUVJGLA-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.03
Rot. Bonds3

About 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (PubChem CID 116582740) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
PubChem CID116582740
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(Cc1cc(Br)cc2c1OCC2)C1CCCCCN1
InChIInChI=1S/C16H20BrNO2/c17-13-8-11-5-7-20-16(11)12(9-13)10-15(19)14-4-2-1-3-6-18-14/h8-9,14,18H,1-7,10H2
InChIKeyUGERFSZFUVJGLA-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-morpholin-3-ylethanone
CID 116576444
(2R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidine-2-carboxamide
CID 104914712
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116576152
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxamide
CID 104702626
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 116582543

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (CID 116582740) is 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is O=C(Cc1cc(Br)cc2c1OCC2)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The InChIKey is UGERFSZFUVJGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-13-8-11-5-7-20-16(11)12(9-13)10-15(19)14-4-2-1-3-6-18-14/h8-9,14,18H,1-7,10H2.
What are the key properties of 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone has a molecular weight of 338.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 116582740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).