N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C16H16ClFN4OS — CID 137211098

IUPACN-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1c(Cl)sc2nc(/N=C3/CC4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C16H16ClFN4OS/c17-14-13(18)10-1-2-11(20-15(10)24-14)19-12-7-16(23-21-12)8-22-5-3-9(16)4-6-22/h1-2,9H,3-8H2,(H,19,20,21)
InChIKeyGFUBQCQXYDVUGD-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.51
Rot. Bonds1

About N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211098) has the molecular formula C16H16ClFN4OS and a molecular weight of 366.85 g/mol. Its IUPAC name is N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211098
Molecular FormulaC16H16ClFN4OS
Molecular Weight366.85 g/mol
Exact Mass366.07
IUPAC NameN-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESFc1c(Cl)sc2nc(/N=C3/CC4(CN5CCC4CC5)ON3)ccc12
InChIInChI=1S/C16H16ClFN4OS/c17-14-13(18)10-1-2-11(20-15(10)24-14)19-12-7-16(23-21-12)8-22-5-3-9(16)4-6-22/h1-2,9H,3-8H2,(H,19,20,21)
InChIKeyGFUBQCQXYDVUGD-UHFFFAOYSA-N
XLogP3.51
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211098) is N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Fc1c(Cl)sc2nc(/N=C3/CC4(CN5CCC4CC5)ON3)ccc12.
What is the InChIKey of N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is GFUBQCQXYDVUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4OS/c17-14-13(18)10-1-2-11(20-15(10)24-14)19-12-7-16(23-21-12)8-22-5-3-9(16)4-6-22/h1-2,9H,3-8H2,(H,19,20,21).
What are the key properties of N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 366.85 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-fluorothieno[2,3-b]pyridin-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).