3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine

C18H20BrFN4O — CID 66724601

IUPAC3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESNC1OC2(CN3CCC2CC3)CN1c1cc2c(F)ccc(Br)c2cn1
InChIInChI=1S/C18H20BrFN4O/c19-14-1-2-15(20)12-7-16(22-8-13(12)14)24-10-18(25-17(24)21)9-23-5-3-11(18)4-6-23/h1-2,7-8,11,17H,3-6,9-10,21H2
InChIKeyJEYANLRAMWJOED-UHFFFAOYSA-N
MW407.29 g/mol
LogP2.68
Rot. Bonds1

About 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine

3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (PubChem CID 66724601) has the molecular formula C18H20BrFN4O and a molecular weight of 407.29 g/mol. Its IUPAC name is 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.

Molecular Properties

Compound Name3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
PubChem CID66724601
Molecular FormulaC18H20BrFN4O
Molecular Weight407.29 g/mol
Exact Mass406.08
IUPAC Name3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESNC1OC2(CN3CCC2CC3)CN1c1cc2c(F)ccc(Br)c2cn1
InChIInChI=1S/C18H20BrFN4O/c19-14-1-2-15(20)12-7-16(22-8-13(12)14)24-10-18(25-17(24)21)9-23-5-3-11(18)4-6-23/h1-2,7-8,11,17H,3-6,9-10,21H2
InChIKeyJEYANLRAMWJOED-UHFFFAOYSA-N
XLogP2.68
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The IUPAC name of 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (CID 66724601) is 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.
What is the SMILES notation for 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The canonical SMILES for 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is NC1OC2(CN3CCC2CC3)CN1c1cc2c(F)ccc(Br)c2cn1.
What is the InChIKey of 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The InChIKey is JEYANLRAMWJOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O/c19-14-1-2-15(20)12-7-16(22-8-13(12)14)24-10-18(25-17(24)21)9-23-5-3-11(18)4-6-23/h1-2,7-8,11,17H,3-6,9-10,21H2.
What are the key properties of 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine has a molecular weight of 407.29 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is sourced from PubChem (CID 66724601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).