(3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C16H20N6O — CID 58081849

IUPAC(3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12
InChIInChI=1S/C16H20N6O/c1-11-2-3-13-14(18-10-19-22(11)13)20-15-17-8-16(23-15)9-21-6-4-12(16)5-7-21/h2-3,10,12H,4-9H2,1H3,(H,17,18,19,20)/t16-/m0/s1
InChIKeyYTJNBWAZOJCNKE-INIZCTEOSA-N
MW312.38 g/mol
LogP1.30
Rot. Bonds1

About (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58081849) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58081849
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name(3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12
InChIInChI=1S/C16H20N6O/c1-11-2-3-13-14(18-10-19-22(11)13)20-15-17-8-16(23-15)9-21-6-4-12(16)5-7-21/h2-3,10,12H,4-9H2,1H3,(H,17,18,19,20)/t16-/m0/s1
InChIKeyYTJNBWAZOJCNKE-INIZCTEOSA-N
XLogP1.30
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58081849) is (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Cc1ccc2c(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncnn12.
What is the InChIKey of (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is YTJNBWAZOJCNKE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N6O/c1-11-2-3-13-14(18-10-19-22(11)13)20-15-17-8-16(23-15)9-21-6-4-12(16)5-7-21/h2-3,10,12H,4-9H2,1H3,(H,17,18,19,20)/t16-/m0/s1.
What are the key properties of (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 312.38 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 58081849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).