(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C18H19FN4O — CID 137211236

IUPAC(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1ccc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ncc2c1
InChIInChI=1S/C18H19FN4O/c19-15-2-1-12-8-16(20-10-13(12)7-15)21-17-9-18(24-22-17)11-23-5-3-14(18)4-6-23/h1-2,7-8,10,14H,3-6,9,11H2,(H,20,21,22)/t18-/m0/s1
InChIKeyKRALRYJNWVCTNN-SFHVURJKSA-N
MW326.37 g/mol
LogP2.79
Rot. Bonds1

About (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211236) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound Name(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211236
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1ccc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ncc2c1
InChIInChI=1S/C18H19FN4O/c19-15-2-1-12-8-16(20-10-13(12)7-15)21-17-9-18(24-22-17)11-23-5-3-14(18)4-6-23/h1-2,7-8,10,14H,3-6,9,11H2,(H,20,21,22)/t18-/m0/s1
InChIKeyKRALRYJNWVCTNN-SFHVURJKSA-N
XLogP2.79
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-(6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211126
(5R)-N-[6-(trifluoromethyl)isoquinolin-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211217
(Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211244
(Z)-N-(6-methylthieno[2,3-d]pyrimidin-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211246
N-(3-chlorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192465
N-(3-methylthieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137192450
N-[2-(trifluoromethyl)-1-benzothiophen-6-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211226
(Z)-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137211104
(5R)-N-[3-chloro-4-(trifluoromethyl)phenyl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
CID 137181372
(5R)-N-(4-chloro-3-cyclopropylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211220
(Z,5R)-N-(6,7-dichloro-1,3-benzothiazol-2-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
CID 137211225
(3R)-3'-(6-fluoro-1-benzothiophen-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
CID 118051353

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211236) is (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Fc1ccc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ncc2c1.
What is the InChIKey of (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is KRALRYJNWVCTNN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-15-2-1-12-8-16(20-10-13(12)7-15)21-17-9-18(24-22-17)11-23-5-3-14(18)4-6-23/h1-2,7-8,10,14H,3-6,9,11H2,(H,20,21,22)/t18-/m0/s1.
What are the key properties of (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
(5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 326.37 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).