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

C17H20N4O2 — CID 137181390

IUPAC(5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1noc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C17H20N4O2/c1-11-14-3-2-13(8-15(14)22-19-11)18-16-9-17(23-20-16)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,20)/t17-/m0/s1
InChIKeyQONWQYFZSBYSDH-KRWDZBQOSA-N
MW312.37 g/mol
LogP2.56
Rot. Bonds1

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

(5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137181390) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound Name(5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137181390
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1noc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C17H20N4O2/c1-11-14-3-2-13(8-15(14)22-19-11)18-16-9-17(23-20-16)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,20)/t17-/m0/s1
InChIKeyQONWQYFZSBYSDH-KRWDZBQOSA-N
XLogP2.56
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of (5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137181390) is (5R)-N-(3-methyl-1,2-benzoxazol-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-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for (5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Cc1noc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ccc12.
What is the InChIKey of (5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is QONWQYFZSBYSDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-14-3-2-13(8-15(14)22-19-11)18-16-9-17(23-20-16)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,20)/t17-/m0/s1.
What are the key properties of (5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 312.37 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137181390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).