(Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

C18H19Cl2FN4O — CID 137211244

About (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

(Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (PubChem CID 137211244) has the molecular formula C18H19Cl2FN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

Molecular Properties

• Compound Name: (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
• PubChem CID: 137211244
• Molecular Formula: C18H19Cl2FN4O
• Molecular Weight: 397.28 g/mol
• Exact Mass: 396.09
• IUPAC Name: (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
• SMILES: Cl.Fc1cc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ncc2cc1Cl
• InChI: InChI=1S/C18H18ClFN4O.ClH/c19-14-5-12-9-21-16(7-11(12)6-15(14)20)22-17-8-18(25-23-17)10-24-3-1-13(18)2-4-24;/h5-7,9,13H,1-4,8,10H2,(H,21,22,23);1H/t18-;/m0./s1
• InChIKey: RRKROZSXLXDIBE-FERBBOLQSA-N
• XLogP: 3.87
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.28
LogP ≤ 5	3.87
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 (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

The IUPAC name of (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) is (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

What is the SMILES notation for (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

The canonical SMILES for (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is Cl.Fc1cc2cc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)ncc2cc1Cl.

What is the InChIKey of (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

The InChIKey is RRKROZSXLXDIBE-FERBBOLQSA-N. The full InChI is InChI=1S/C18H18ClFN4O.ClH/c19-14-5-12-9-21-16(7-11(12)6-15(14)20)22-17-8-18(25-23-17)10-24-3-1-13(18)2-4-24;/h5-7,9,13H,1-4,8,10H2,(H,21,22,23);1H/t18-;/m0./s1.

What are the key properties of (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?

(Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride has a molecular weight of 397.28 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5R)-N-(7-chloro-6-fluoroisoquinolin-3-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is sourced from PubChem (CID 137211244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).