N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C21H27N5O2 — CID 137181353

IUPACN-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESc1ccc2c(c1)c(/N=C1/CC3(CN4CCC3CC4)ON1)nn2C1CCCCO1
InChIInChI=1S/C21H27N5O2/c1-2-6-17-16(5-1)20(23-26(17)19-7-3-4-12-27-19)22-18-13-21(28-24-18)14-25-10-8-15(21)9-11-25/h1-2,5-6,15,19H,3-4,7-14H2,(H,22,23,24)
InChIKeyBBTPCKZATXEZRK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds2

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

N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137181353) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137181353
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESc1ccc2c(c1)c(/N=C1/CC3(CN4CCC3CC4)ON1)nn2C1CCCCO1
InChIInChI=1S/C21H27N5O2/c1-2-6-17-16(5-1)20(23-26(17)19-7-3-4-12-27-19)22-18-13-21(28-24-18)14-25-10-8-15(21)9-11-25/h1-2,5-6,15,19H,3-4,7-14H2,(H,22,23,24)
InChIKeyBBTPCKZATXEZRK-UHFFFAOYSA-N
XLogP3.15
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137181353) is N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is c1ccc2c(c1)c(/N=C1/CC3(CN4CCC3CC4)ON1)nn2C1CCCCO1.
What is the InChIKey of N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is BBTPCKZATXEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-6-17-16(5-1)20(23-26(17)19-7-3-4-12-27-19)22-18-13-21(28-24-18)14-25-10-8-15(21)9-11-25/h1-2,5-6,15,19H,3-4,7-14H2,(H,22,23,24).
What are the key properties of N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 381.48 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-2-yl)indazol-3-yl]spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137181353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).