(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride

C17H18Cl3N3O2 — CID 137211228

IUPAC(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
SMILESCl.Clc1cc2c(Cl)coc2cc1/N=C1/C[C@@]2(CN3CCC2CC3)ON1
InChIInChI=1S/C17H17Cl2N3O2.ClH/c18-12-5-11-13(19)8-23-15(11)6-14(12)20-16-7-17(24-21-16)9-22-3-1-10(17)2-4-22;/h5-6,8,10H,1-4,7,9H2,(H,20,21);1H/t17-;/m0./s1
InChIKeyGYKAWOSKYIZZSY-LMOVPXPDSA-N
MW402.71 g/mol
LogP4.58
Rot. Bonds1

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

(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (PubChem CID 137211228) has the molecular formula C17H18Cl3N3O2 and a molecular weight of 402.71 g/mol. Its IUPAC name is (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

Molecular Properties

Compound Name(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
PubChem CID137211228
Molecular FormulaC17H18Cl3N3O2
Molecular Weight402.71 g/mol
Exact Mass401.05
IUPAC Name(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
SMILESCl.Clc1cc2c(Cl)coc2cc1/N=C1/C[C@@]2(CN3CCC2CC3)ON1
InChIInChI=1S/C17H17Cl2N3O2.ClH/c18-12-5-11-13(19)8-23-15(11)6-14(12)20-16-7-17(24-21-16)9-22-3-1-10(17)2-4-22;/h5-6,8,10H,1-4,7,9H2,(H,20,21);1H/t17-;/m0./s1
InChIKeyGYKAWOSKYIZZSY-LMOVPXPDSA-N
XLogP4.58
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The IUPAC name of (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (CID 137211228) is (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.
What is the SMILES notation for (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The canonical SMILES for (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is Cl.Clc1cc2c(Cl)coc2cc1/N=C1/C[C@@]2(CN3CCC2CC3)ON1.
What is the InChIKey of (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The InChIKey is GYKAWOSKYIZZSY-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2.ClH/c18-12-5-11-13(19)8-23-15(11)6-14(12)20-16-7-17(24-21-16)9-22-3-1-10(17)2-4-22;/h5-6,8,10H,1-4,7,9H2,(H,20,21);1H/t17-;/m0./s1.
What are the key properties of (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
(5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride has a molecular weight of 402.71 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is sourced from PubChem (CID 137211228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).