3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile

C15H19FN4 — CID 130439318

IUPAC3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c(C2CN3CCNC[C@@H]3CN2)ccc(F)c1C#N
InChIInChI=1S/C15H19FN4/c1-10-12(2-3-14(16)13(10)6-17)15-9-20-5-4-18-7-11(20)8-19-15/h2-3,11,15,18-19H,4-5,7-9H2,1H3/t11-,15?/m1/s1
InChIKeyWGPHAYFATPGJHB-ZRKZCGFPSA-N
MW274.34 g/mol
LogP0.92
Rot. Bonds1

About 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile

3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile (PubChem CID 130439318) has the molecular formula C15H19FN4 and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID130439318
Molecular FormulaC15H19FN4
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c(C2CN3CCNC[C@@H]3CN2)ccc(F)c1C#N
InChIInChI=1S/C15H19FN4/c1-10-12(2-3-14(16)13(10)6-17)15-9-20-5-4-18-7-11(20)8-19-15/h2-3,11,15,18-19H,4-5,7-9H2,1H3/t11-,15?/m1/s1
InChIKeyWGPHAYFATPGJHB-ZRKZCGFPSA-N
XLogP0.92
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 130439328
3-[(9aR)-2-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-7-yl]-6-fluoro-2-methylbenzonitrile
CID 126582008
6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile
CID 86647307
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile
CID 130439303
6-fluoro-3-(8-formyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-3-yl)-2-methylbenzonitrile
CID 144537851
5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile
CID 78060094
(7S,10aR)-7-(4-fluoro-3-isocyano-2-methylphenyl)-2,3,4,6,7,9,10,10a-octahydro-1H-pyrazino[1,2-d][1,4]oxazepine
CID 123876764
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile
CID 123491394
3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
CID 144537880
(2R)-2-(3-fluoro-2-methylphenyl)aziridine
CID 55263754
3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile
CID 144537942
7-(2,4-dimethylphenyl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 123592991

Frequently Asked Questions

What is the IUPAC name of 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The IUPAC name of 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile (CID 130439318) is 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The canonical SMILES for 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile is Cc1c(C2CN3CCNC[C@@H]3CN2)ccc(F)c1C#N.
What is the InChIKey of 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The InChIKey is WGPHAYFATPGJHB-ZRKZCGFPSA-N. The full InChI is InChI=1S/C15H19FN4/c1-10-12(2-3-14(16)13(10)6-17)15-9-20-5-4-18-7-11(20)8-19-15/h2-3,11,15,18-19H,4-5,7-9H2,1H3/t11-,15?/m1/s1.
What are the key properties of 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile?
3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile has a molecular weight of 274.34 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 130439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).