2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane

C17H23BrN2O — CID 120906747

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane
SMILESBrc1cc2c(c(CN3CCC4(CCNCC4)C3)c1)OCC2
InChIInChI=1S/C17H23BrN2O/c18-15-9-13-1-8-21-16(13)14(10-15)11-20-7-4-17(12-20)2-5-19-6-3-17/h9-10,19H,1-8,11-12H2
InChIKeyOAXXZTCQNHHPNG-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.96
Rot. Bonds2

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane

2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane (PubChem CID 120906747) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane
PubChem CID120906747
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane
SMILESBrc1cc2c(c(CN3CCC4(CCNCC4)C3)c1)OCC2
InChIInChI=1S/C17H23BrN2O/c18-15-9-13-1-8-21-16(13)14(10-15)11-20-7-4-17(12-20)2-5-19-6-3-17/h9-10,19H,1-8,11-12H2
InChIKeyOAXXZTCQNHHPNG-UHFFFAOYSA-N
XLogP2.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908682
(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
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]imidazolidin-2-one
CID 113443055
2-[(4-bromo-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906603
2-[(4,5-dimethylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 56717925
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114780732
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
2-[(5-bromo-2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 83667778
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 120907399
2-[(3,4-dibromophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906816

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane (CID 120906747) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane is Brc1cc2c(c(CN3CCC4(CCNCC4)C3)c1)OCC2.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is OAXXZTCQNHHPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-15-9-13-1-8-21-16(13)14(10-15)11-20-7-4-17(12-20)2-5-19-6-3-17/h9-10,19H,1-8,11-12H2.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane?
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 351.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 120906747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).