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

C18H19BrN4O — CID 58088196

IUPAC(3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESBrc1cccc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12
InChIInChI=1S/C18H19BrN4O/c19-15-3-1-2-12-9-20-16(8-14(12)15)22-17-21-10-18(24-17)11-23-6-4-13(18)5-7-23/h1-3,8-9,13H,4-7,10-11H2,(H,20,21,22)/t18-/m0/s1
InChIKeyIETJGCIAHMGHJU-SFHVURJKSA-N
MW387.28 g/mol
LogP3.26
Rot. Bonds1

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

(3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58088196) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58088196
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name(3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESBrc1cccc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12
InChIInChI=1S/C18H19BrN4O/c19-15-3-1-2-12-9-20-16(8-14(12)15)22-17-21-10-18(24-17)11-23-6-4-13(18)5-7-23/h1-3,8-9,13H,4-7,10-11H2,(H,20,21,22)/t18-/m0/s1
InChIKeyIETJGCIAHMGHJU-SFHVURJKSA-N
XLogP3.26
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44247585
CID 44247585
CID 59286581
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CID 134132108
CID 134132108
CID 134132529
CID 134132529
CID 58228515
CID 58228515
CID 54588500
CID 54588500
CID 54588618
CID 54588618
CID 59286545
CID 59286545
CID 59286550
CID 59286550
CID 59286601
CID 59286601
CID 59286609
CID 59286609
CID 59286636
CID 59286636

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58088196) is (3R)-N-(5-bromoisoquinolin-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-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Brc1cccc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc12.
What is the InChIKey of (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is IETJGCIAHMGHJU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19BrN4O/c19-15-3-1-2-12-9-20-16(8-14(12)15)22-17-21-10-18(24-17)11-23-6-4-13(18)5-7-23/h1-3,8-9,13H,4-7,10-11H2,(H,20,21,22)/t18-/m0/s1.
What are the key properties of (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 387.28 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 58088196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).