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

C18H19BrN4O — CID 76663434

IUPACN-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESBrc1cccc2cnc(NC3=NCC4(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)
InChIKeyIETJGCIAHMGHJU-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.26
Rot. Bonds1

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

N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 76663434) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound NameN-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID76663434
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC NameN-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESBrc1cccc2cnc(NC3=NCC4(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)
InChIKeyIETJGCIAHMGHJU-UHFFFAOYSA-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

(1S,2R,4S)-N-(isoquinolin-3-yl)-4'H-4-azaspiro[bicyclo[2.2.2]octane-2,5'-oxazol]-2'-amine
CID 44247585
(3R)-N-(4-phenyl-2-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286581
(3R)-N-(5-phenyl-2-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134132108
(3R)-N-isoquinolin-1-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134132529
4-(5-Bromoisoquinolin-1-yl)morpholine
CID 58228515
(S)-2-(1-fluoroisoquinolin-3-ylamino)-4H-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octane]1'-oxide
CID 54588500
(3S)-N-(8-fluoroisoquinolin-3-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588618
(3R)-N-(5,8-difluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286545
(3R)-N-(6,8-difluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286550
(R)-N-(6-Fluoro-3,4'-bipyridin-2'-yl)-4H-1'-azaspiro[oxazole-5,3'-bicyclo[2.2.2]octan]-2-amine
CID 59286601
(3R)-N-(5-fluoroisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286609
(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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 76663434) is 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 N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Brc1cccc2cnc(NC3=NCC4(CN5CCC4CC5)O3)cc12.
What is the InChIKey of N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is IETJGCIAHMGHJU-UHFFFAOYSA-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).
What are the key properties of N-(5-bromoisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
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 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 76663434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).