(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

C17H19Cl2N3O2 — CID 137211171

IUPAC(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
SMILESCl.Clc1coc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C17H18ClN3O2.ClH/c18-14-9-22-15-7-12(1-2-13(14)15)19-16-8-17(23-20-16)10-21-5-3-11(17)4-6-21;/h1-2,7,9,11H,3-6,8,10H2,(H,19,20);1H/t17-;/m0./s1
InChIKeyRRAFVQCQLXKMQO-LMOVPXPDSA-N
MW368.26 g/mol
LogP3.93
Rot. Bonds1

About (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (PubChem CID 137211171) has the molecular formula C17H19Cl2N3O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

Molecular Properties

Compound Name(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
PubChem CID137211171
Molecular FormulaC17H19Cl2N3O2
Molecular Weight368.26 g/mol
Exact Mass367.09
IUPAC Name(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
SMILESCl.Clc1coc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C17H18ClN3O2.ClH/c18-14-9-22-15-7-12(1-2-13(14)15)19-16-8-17(23-20-16)10-21-5-3-11(17)4-6-21;/h1-2,7,9,11H,3-6,8,10H2,(H,19,20);1H/t17-;/m0./s1
InChIKeyRRAFVQCQLXKMQO-LMOVPXPDSA-N
XLogP3.93
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The IUPAC name of (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (CID 137211171) is (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.
What is the SMILES notation for (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The canonical SMILES for (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is Cl.Clc1coc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12.
What is the InChIKey of (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The InChIKey is RRAFVQCQLXKMQO-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H18ClN3O2.ClH/c18-14-9-22-15-7-12(1-2-13(14)15)19-16-8-17(23-20-16)10-21-5-3-11(17)4-6-21;/h1-2,7,9,11H,3-6,8,10H2,(H,19,20);1H/t17-;/m0./s1.
What are the key properties of (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
(5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride has a molecular weight of 368.26 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is sourced from PubChem (CID 137211171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).