(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C18H19FN4O — CID 59286609

IUPAC(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESFc1cccc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12
InChIInChI=1S/C18H19FN4O/c19-15-3-1-2-12-9-20-16(8-14(12)15)22-17-21-10-18(24-17)11-23-6-4-13(18)5-7-23/h1-3,8-9,13H,4-7,10-11H2,(H,20,21,22)/t18-/m0/s1
InChIKeyPUXYCKZUPWTVTR-SFHVURJKSA-N
MW326.37 g/mol
LogP2.64
Rot. Bonds1

About (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 59286609) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID59286609
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESFc1cccc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12
InChIInChI=1S/C18H19FN4O/c19-15-3-1-2-12-9-20-16(8-14(12)15)22-17-21-10-18(24-17)11-23-6-4-13(18)5-7-23/h1-3,8-9,13H,4-7,10-11H2,(H,20,21,22)/t18-/m0/s1
InChIKeyPUXYCKZUPWTVTR-SFHVURJKSA-N
XLogP2.64
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 59286609) is (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Fc1cccc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12.
What is the InChIKey of (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is PUXYCKZUPWTVTR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-15-3-1-2-12-9-20-16(8-14(12)15)22-17-21-10-18(24-17)11-23-6-4-13(18)5-7-23/h1-3,8-9,13H,4-7,10-11H2,(H,20,21,22)/t18-/m0/s1.
What are the key properties of (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 326.37 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 59286609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).