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

C15H18FN3O — CID 130439303

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile
SMILESCc1cc(C2CN3CCNCC3CO2)cc(F)c1C#N
InChIInChI=1S/C15H18FN3O/c1-10-4-11(5-14(16)13(10)6-17)15-8-19-3-2-18-7-12(19)9-20-15/h4-5,12,15,18H,2-3,7-9H2,1H3
InChIKeyFLNYNPCMNGZOLT-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.35
Rot. Bonds1

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

4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile (PubChem CID 130439303) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile
PubChem CID130439303
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile
SMILESCc1cc(C2CN3CCNCC3CO2)cc(F)c1C#N
InChIInChI=1S/C15H18FN3O/c1-10-4-11(5-14(16)13(10)6-17)15-8-19-3-2-18-7-12(19)9-20-15/h4-5,12,15,18H,2-3,7-9H2,1H3
InChIKeyFLNYNPCMNGZOLT-UHFFFAOYSA-N
XLogP1.35
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile?
The IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile (CID 130439303) is 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile.
What is the SMILES notation for 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile?
The canonical SMILES for 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile is Cc1cc(C2CN3CCNCC3CO2)cc(F)c1C#N.
What is the InChIKey of 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile?
The InChIKey is FLNYNPCMNGZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-10-4-11(5-14(16)13(10)6-17)15-8-19-3-2-18-7-12(19)9-20-15/h4-5,12,15,18H,2-3,7-9H2,1H3.
What are the key properties of 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile?
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile is sourced from PubChem (CID 130439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).