2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile

C15H16FN3O — CID 103912514

IUPAC2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN3C(=O)CCC3C2)c1F
InChIInChI=1S/C15H16FN3O/c16-15-11(8-17)2-1-3-12(15)9-18-6-7-19-13(10-18)4-5-14(19)20/h1-3,13H,4-7,9-10H2
InChIKeyWSXGJQAYSXZXMO-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.50
Rot. Bonds2

About 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile

2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile (PubChem CID 103912514) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile
PubChem CID103912514
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN3C(=O)CCC3C2)c1F
InChIInChI=1S/C15H16FN3O/c16-15-11(8-17)2-1-3-12(15)9-18-6-7-19-13(10-18)4-5-14(19)20/h1-3,13H,4-7,9-10H2
InChIKeyWSXGJQAYSXZXMO-UHFFFAOYSA-N
XLogP1.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
3-[8-amino-2-[[2-fluoro-6-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]-hydroxymethyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
CID 146306984
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
CID 82855595
2-[3-(2-fluorophenyl)-2-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857136
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile (CID 103912514) is 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCN3C(=O)CCC3C2)c1F.
What is the InChIKey of 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
The InChIKey is WSXGJQAYSXZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c16-15-11(8-17)2-1-3-12(15)9-18-6-7-19-13(10-18)4-5-14(19)20/h1-3,13H,4-7,9-10H2.
What are the key properties of 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile?
2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile has a molecular weight of 273.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 103912514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).