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

C18H21N3O2 — CID 137211123

IUPAC(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1coc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C18H21N3O2/c1-12-10-22-16-8-14(2-3-15(12)16)19-17-9-18(23-20-17)11-21-6-4-13(18)5-7-21/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20)/t18-/m0/s1
InChIKeyJUWRYGFIQQYDJD-SFHVURJKSA-N
MW311.38 g/mol
LogP3.16
Rot. Bonds1

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

(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211123) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound Name(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211123
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1coc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C18H21N3O2/c1-12-10-22-16-8-14(2-3-15(12)16)19-17-9-18(23-20-17)11-21-6-4-13(18)5-7-21/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20)/t18-/m0/s1
InChIKeyJUWRYGFIQQYDJD-SFHVURJKSA-N
XLogP3.16
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.16
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

CID 11508279
CID 11508279
CID 137211115
CID 137211115
CID 117177561
CID 117177561
CID 137181376
CID 137181376
CID 137181390
CID 137181390
CID 137181396
CID 137181396
CID 137192433
CID 137192433
CID 137192445
CID 137192445
CID 137192453
CID 137192453
CID 137192458
CID 137192458
CID 137211095
CID 137211095
CID 137211131
CID 137211131

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211123) is (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Cc1coc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12.
What is the InChIKey of (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is JUWRYGFIQQYDJD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-10-22-16-8-14(2-3-15(12)16)19-17-9-18(23-20-17)11-21-6-4-13(18)5-7-21/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20)/t18-/m0/s1.
What are the key properties of (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 311.38 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3-methyl-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).