1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane

C15H18BrNO — CID 117182734

IUPAC1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane
SMILESBrc1cccc2cc(CN3CCCCCC3)oc12
InChIInChI=1S/C15H18BrNO/c16-14-7-5-6-12-10-13(18-15(12)14)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2
InChIKeyTWQRSQBUDIBAIW-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.57
Rot. Bonds2

About 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane

1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane (PubChem CID 117182734) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane
PubChem CID117182734
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane
SMILESBrc1cccc2cc(CN3CCCCCC3)oc12
InChIInChI=1S/C15H18BrNO/c16-14-7-5-6-12-10-13(18-15(12)14)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2
InChIKeyTWQRSQBUDIBAIW-UHFFFAOYSA-N
XLogP4.57
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane?
The IUPAC name of 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane (CID 117182734) is 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane.
What is the SMILES notation for 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane?
The canonical SMILES for 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane is Brc1cccc2cc(CN3CCCCCC3)oc12.
What is the InChIKey of 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane?
The InChIKey is TWQRSQBUDIBAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO/c16-14-7-5-6-12-10-13(18-15(12)14)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane?
1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane has a molecular weight of 308.22 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane is sourced from PubChem (CID 117182734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).