5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile

C14H16FN3O — CID 78060094

IUPAC5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C2CN3CCNCC3CO2)ccc1F
InChIInChI=1S/C14H16FN3O/c15-13-2-1-10(5-11(13)6-16)14-8-18-4-3-17-7-12(18)9-19-14/h1-2,5,12,14,17H,3-4,7-9H2
InChIKeyRJEUKZIJMOUZGF-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.04
Rot. Bonds1

About 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile

5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile (PubChem CID 78060094) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile
PubChem CID78060094
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C2CN3CCNCC3CO2)ccc1F
InChIInChI=1S/C14H16FN3O/c15-13-2-1-10(5-11(13)6-16)14-8-18-4-3-17-7-12(18)9-19-14/h1-2,5,12,14,17H,3-4,7-9H2
InChIKeyRJEUKZIJMOUZGF-UHFFFAOYSA-N
XLogP1.04
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile (CID 78060094) is 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile is N#Cc1cc(C2CN3CCNCC3CO2)ccc1F.
What is the InChIKey of 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile?
The InChIKey is RJEUKZIJMOUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-13-2-1-10(5-11(13)6-16)14-8-18-4-3-17-7-12(18)9-19-14/h1-2,5,12,14,17H,3-4,7-9H2.
What are the key properties of 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile?
5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 78060094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).