spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]

C17H20N2O — CID 25177692

IUPACspiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]
SMILESC1=C2CC3(CN4CCC3CC4)ON2Cc2ccccc21
InChIInChI=1S/C17H20N2O/c1-2-4-14-11-19-16(9-13(14)3-1)10-17(20-19)12-18-7-5-15(17)6-8-18/h1-4,9,15H,5-8,10-12H2
InChIKeyBTGUTISFSXQQCI-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.64
Rot. Bonds

About spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]

spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline] (PubChem CID 25177692) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline].

Molecular Properties

Compound Namespiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]
PubChem CID25177692
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Namespiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]
SMILESC1=C2CC3(CN4CCC3CC4)ON2Cc2ccccc21
InChIInChI=1S/C17H20N2O/c1-2-4-14-11-19-16(9-13(14)3-1)10-17(20-19)12-18-7-5-15(17)6-8-18/h1-4,9,15H,5-8,10-12H2
InChIKeyBTGUTISFSXQQCI-UHFFFAOYSA-N
XLogP2.64
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]?
The IUPAC name of spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline] (CID 25177692) is spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline].
What is the SMILES notation for spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]?
The canonical SMILES for spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline] is C1=C2CC3(CN4CCC3CC4)ON2Cc2ccccc21.
What is the InChIKey of spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]?
The InChIKey is BTGUTISFSXQQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-4-14-11-19-16(9-13(14)3-1)10-17(20-19)12-18-7-5-15(17)6-8-18/h1-4,9,15H,5-8,10-12H2.
What are the key properties of spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline]?
spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline] has a molecular weight of 268.36 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1-azabicyclo[2.2.2]octane-3,2'-3,9-dihydro-[1,2]oxazolo[2,3-b]isoquinoline] is sourced from PubChem (CID 25177692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).