(3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C18H18BrFN4O — CID 59286636

IUPAC(3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESFc1ccc(Br)c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12
InChIInChI=1S/C18H18BrFN4O/c19-14-1-2-15(20)12-7-16(21-8-13(12)14)23-17-22-9-18(25-17)10-24-5-3-11(18)4-6-24/h1-2,7-8,11H,3-6,9-10H2,(H,21,22,23)/t18-/m0/s1
InChIKeyOYQMBBFTPIGQAY-SFHVURJKSA-N
MW405.27 g/mol
LogP3.40
Rot. Bonds1

About (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 59286636) has the molecular formula C18H18BrFN4O and a molecular weight of 405.27 g/mol. Its IUPAC name is (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID59286636
Molecular FormulaC18H18BrFN4O
Molecular Weight405.27 g/mol
Exact Mass404.06
IUPAC Name(3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESFc1ccc(Br)c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12
InChIInChI=1S/C18H18BrFN4O/c19-14-1-2-15(20)12-7-16(21-8-13(12)14)23-17-22-9-18(25-17)10-24-5-3-11(18)4-6-24/h1-2,7-8,11H,3-6,9-10H2,(H,21,22,23)/t18-/m0/s1
InChIKeyOYQMBBFTPIGQAY-SFHVURJKSA-N
XLogP3.40
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 59286636) is (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Fc1ccc(Br)c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12.
What is the InChIKey of (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is OYQMBBFTPIGQAY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18BrFN4O/c19-14-1-2-15(20)12-7-16(21-8-13(12)14)23-17-22-9-18(25-17)10-24-5-3-11(18)4-6-24/h1-2,7-8,11H,3-6,9-10H2,(H,21,22,23)/t18-/m0/s1.
What are the key properties of (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 405.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(8-bromo-5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 59286636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).