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

C17H18ClN3O2 — CID 137211162

IUPACN-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESClc1cc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc2o1
InChIInChI=1S/C17H18ClN3O2/c18-15-7-11-1-2-13(8-14(11)22-15)19-16-9-17(23-20-16)10-21-5-3-12(17)4-6-21/h1-2,7-8,12H,3-6,9-10H2,(H,19,20)
InChIKeyMLEYKXKGWYNDGE-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.51
Rot. Bonds1

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

N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211162) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211162
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC NameN-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESClc1cc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc2o1
InChIInChI=1S/C17H18ClN3O2/c18-15-7-11-1-2-13(8-14(11)22-15)19-16-9-17(23-20-16)10-21-5-3-12(17)4-6-21/h1-2,7-8,12H,3-6,9-10H2,(H,19,20)
InChIKeyMLEYKXKGWYNDGE-UHFFFAOYSA-N
XLogP3.51
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211115
(5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137181376
(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137181396
(5S)-N-(3,5-dichloro-1-benzofuran-6-yl)-5-methyl-5-(piperidin-1-ylmethyl)-1,2-oxazolidin-3-imine
CID 137181499
N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192433
N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192453
N-(3-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192458
N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211095
(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211123
(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211131
(5R)-N-(2-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211138
(5R)-N-(2-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211139

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211162) is N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Clc1cc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc2o1.
What is the InChIKey of N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is MLEYKXKGWYNDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-7-11-1-2-13(8-14(11)22-15)19-16-9-17(23-20-16)10-21-5-3-12(17)4-6-21/h1-2,7-8,12H,3-6,9-10H2,(H,19,20).
What are the key properties of N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 331.80 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).