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

C15H18FN3O2 — CID 123491394

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile
SMILESCOc1cc(C2CN3CCNCC3CO2)cc(F)c1C#N
InChIInChI=1S/C15H18FN3O2/c1-20-14-5-10(4-13(16)12(14)6-17)15-8-19-3-2-18-7-11(19)9-21-15/h4-5,11,15,18H,2-3,7-9H2,1H3
InChIKeyKNGJZDXWCLKWAQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.05
Rot. Bonds2

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

4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile (PubChem CID 123491394) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 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-methoxybenzonitrile.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile
PubChem CID123491394
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile
SMILESCOc1cc(C2CN3CCNCC3CO2)cc(F)c1C#N
InChIInChI=1S/C15H18FN3O2/c1-20-14-5-10(4-13(16)12(14)6-17)15-8-19-3-2-18-7-11(19)9-21-15/h4-5,11,15,18H,2-3,7-9H2,1H3
InChIKeyKNGJZDXWCLKWAQ-UHFFFAOYSA-N
XLogP1.05
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxybenzonitrile?
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-methoxybenzonitrile (CID 123491394) is 4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile.
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-methoxybenzonitrile?
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-methoxybenzonitrile is COc1cc(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-methoxybenzonitrile?
The InChIKey is KNGJZDXWCLKWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-20-14-5-10(4-13(16)12(14)6-17)15-8-19-3-2-18-7-11(19)9-21-15/h4-5,11,15,18H,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-methoxybenzonitrile?
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile has a molecular weight of 291.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxybenzonitrile is sourced from PubChem (CID 123491394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).