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

C17H17Cl2N3O2 — CID 137192433

IUPACN-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESClc1cc2c(Cl)coc2cc1/N=C1/CC2(CN3CCC2CC3)ON1
InChIInChI=1S/C17H17Cl2N3O2/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)
InChIKeyKCSQESVEVMUBJI-UHFFFAOYSA-N
MW366.25 g/mol
LogP4.16
Rot. Bonds1

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

N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137192433) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137192433
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC NameN-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESClc1cc2c(Cl)coc2cc1/N=C1/CC2(CN3CCC2CC3)ON1
InChIInChI=1S/C17H17Cl2N3O2/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)
InChIKeyKCSQESVEVMUBJI-UHFFFAOYSA-N
XLogP4.16
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137192433) is N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Clc1cc2c(Cl)coc2cc1/N=C1/CC2(CN3CCC2CC3)ON1.
What is the InChIKey of N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is KCSQESVEVMUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/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).
What are the key properties of N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 366.25 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1-benzofuran-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137192433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).