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

C17H20N4O2 — CID 137192445

IUPACN-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1noc2cc(/N=C3/CC4(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)
InChIKeyQONWQYFZSBYSDH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.56
Rot. Bonds1

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

N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137192445) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 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 NameN-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137192445
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCc1noc2cc(/N=C3/CC4(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)
InChIKeyQONWQYFZSBYSDH-UHFFFAOYSA-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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Related Compounds

3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-6-amine
CID 9945661
N-(3-methyl-1,2-benzoxazol-6-yl)pyrrolidine-1-sulfonamide
CID 126823927
6-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-3-(4-piperidinyl)-1,2-benzisoxazole
CID 59017606
3-[2-[4-[6-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 59017607
3-[2-[4-[6-[4-(6-Fluoro-2,3-dihydro-1,2-benzoxazol-3-yl)piperidin-1-yl]-1,2-benzoxazol-3-yl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 59980717
N-(2-fluoro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211115
6-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazole-3-carboxamide
CID 11529348
3-[2-(1-Benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole
CID 18343595
6-Nitro-3-piperidin-4-yl-1,2-benzoxazole
CID 18365316
3-[2-(1-Benzylpiperidin-4-yl)ethyl]-6-pyrrolidin-1-yl-1,2-benzoxazole
CID 18377486
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
3-(2-Piperidin-4-ylethyl)-1,2-benzoxazol-6-amine;dihydrochloride
CID 22068401

Frequently Asked Questions

What is the IUPAC name of 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 N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137192445) is 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 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 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/CC4(CN5CCC4CC5)ON3)ccc12.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of N-(3-methyl-1,2-benzoxazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
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 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 137192445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).