8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

C16H18BrNO2 — CID 104703493

IUPAC8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H18BrNO2/c17-12-5-10-3-4-20-16(10)11(6-12)9-18-13-1-2-14(18)8-15(19)7-13/h5-6,13-14H,1-4,7-9H2
InChIKeyZRQCRBQCLOAZKF-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.08
Rot. Bonds2

About 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one

8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 104703493) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID104703493
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H18BrNO2/c17-12-5-10-3-4-20-16(10)11(6-12)9-18-13-1-2-14(18)8-15(19)7-13/h5-6,13-14H,1-4,7-9H2
InChIKeyZRQCRBQCLOAZKF-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]imidazolidin-2-one
CID 113443055
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one
CID 104703526
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
(3aR,6aS)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660946
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
CID 114583050
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072585
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439665
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopentane-1-carboxamide
CID 104702476
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740

Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one (CID 104703493) is 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is ZRQCRBQCLOAZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-12-5-10-3-4-20-16(10)11(6-12)9-18-13-1-2-14(18)8-15(19)7-13/h5-6,13-14H,1-4,7-9H2.
What are the key properties of 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 336.23 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 104703493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).