2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile

C16H18FN3O — CID 107881893

IUPAC2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC3NC(=O)CCC3C2)ccc1F
InChIInChI=1S/C16H18FN3O/c17-14-3-1-11(7-13(14)8-18)9-20-6-5-15-12(10-20)2-4-16(21)19-15/h1,3,7,12,15H,2,4-6,9-10H2,(H,19,21)
InChIKeyPXHPVIAKVCCYIJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.80
Rot. Bonds2

About 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile

2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile (PubChem CID 107881893) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
PubChem CID107881893
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC3NC(=O)CCC3C2)ccc1F
InChIInChI=1S/C16H18FN3O/c17-14-3-1-11(7-13(14)8-18)9-20-6-5-15-12(10-20)2-4-16(21)19-15/h1,3,7,12,15H,2,4-6,9-10H2,(H,19,21)
InChIKeyPXHPVIAKVCCYIJ-UHFFFAOYSA-N
XLogP1.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile with MolForge

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Related Compounds

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 97320656
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
2-fluoro-5-[[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methyl]benzonitrile
CID 107881727
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
1-[(3-cyano-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 114012420

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile (CID 107881893) is 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile is N#Cc1cc(CN2CCC3NC(=O)CCC3C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
The InChIKey is PXHPVIAKVCCYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c17-14-3-1-11(7-13(14)8-18)9-20-6-5-15-12(10-20)2-4-16(21)19-15/h1,3,7,12,15H,2,4-6,9-10H2,(H,19,21).
What are the key properties of 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile?
2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile has a molecular weight of 287.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 107881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).