(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

C17H17BrN2O2S — CID 11647636

IUPAC(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2scc(Br)c2c1
InChIInChI=1S/C17H17BrN2O2S/c18-14-8-23-15-2-1-12(7-13(14)15)20-10-17(22-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m1/s1
InChIKeyZDOSZBHULCOKIJ-QGZVFWFLSA-N
MW393.31 g/mol
LogP4.08
Rot. Bonds1

About (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one

(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 11647636) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID11647636
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESO=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2scc(Br)c2c1
InChIInChI=1S/C17H17BrN2O2S/c18-14-8-23-15-2-1-12(7-13(14)15)20-10-17(22-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m1/s1
InChIKeyZDOSZBHULCOKIJ-QGZVFWFLSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 11647636) is (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2scc(Br)c2c1.
What is the InChIKey of (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is ZDOSZBHULCOKIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-14-8-23-15-2-1-12(7-13(14)15)20-10-17(22-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m1/s1.
What are the key properties of (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one?
(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 393.31 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 11647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).