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

C₁₈H₁₉FN₄O — CID 137211236

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 CID: 137211236
• Molecular Formula: C₁₈H₁₉FN₄O
• Molecular Weight: 326.37 g/mol
• Exact Mass: 326.15
• IUPAC Name: (5R)-N-(7-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
• SMILES: Fc1ccc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ncc2c1
• InChI: 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
• InChIKey: KRALRYJNWVCTNN-SFHVURJKSA-N
• XLogP: 2.79
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.37
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 137211236 — identifiers, structure, computed properties (public domain)

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