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

C18H21N3O2 — CID 137181376

IUPAC(5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1cc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc2o1
InChIInChI=1S/C18H21N3O2/c1-12-8-13-9-15(2-3-16(13)22-12)19-17-10-18(23-20-17)11-21-6-4-14(18)5-7-21/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,19,20)/t18-/m0/s1
InChIKeyWEFSSXJDDZJWPH-SFHVURJKSA-N
MW311.38 g/mol
LogP3.16
Rot. Bonds1

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

(5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137181376) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound Name(5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137181376
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1cc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc2o1
InChIInChI=1S/C18H21N3O2/c1-12-8-13-9-15(2-3-16(13)22-12)19-17-10-18(23-20-17)11-21-6-4-14(18)5-7-21/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,19,20)/t18-/m0/s1
InChIKeyWEFSSXJDDZJWPH-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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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137181376) is (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Cc1cc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc2o1.
What is the InChIKey of (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is WEFSSXJDDZJWPH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12-8-13-9-15(2-3-16(13)22-12)19-17-10-18(23-20-17)11-21-6-4-14(18)5-7-21/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,19,20)/t18-/m0/s1.
What are the key properties of (5R)-N-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(5R)-N-(2-methyl-1-benzofuran-5-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-(2-methyl-1-benzofuran-5-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137181376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).