2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile

C17H17N5 — CID 23958780

IUPAC2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile
SMILESN#CC(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIInChI=1S/C17H17N5/c18-11-13(12-19)16-17(22-9-5-1-2-6-10-22)21-15-8-4-3-7-14(15)20-16/h3-4,7-8,13H,1-2,5-6,9-10H2
InChIKeyJGVWIOWEDUSLLE-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.14
Rot. Bonds2

About 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile

2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile (PubChem CID 23958780) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile
PubChem CID23958780
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile
SMILESN#CC(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIInChI=1S/C17H17N5/c18-11-13(12-19)16-17(22-9-5-1-2-6-10-22)21-15-8-4-3-7-14(15)20-16/h3-4,7-8,13H,1-2,5-6,9-10H2
InChIKeyJGVWIOWEDUSLLE-UHFFFAOYSA-N
XLogP3.14
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2R)-2-cyano-N-cyclopropyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 931270
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
(3-piperidin-1-ylquinoxalin-2-yl)hydrazine
CID 51345740
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
CID 71559907
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 71561049
2-piperidin-1-yl-3-(trifluoromethyl)quinoxaline
CID 4992006
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile?
The IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile (CID 23958780) is 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile.
What is the SMILES notation for 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile?
The canonical SMILES for 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile is N#CC(C#N)c1nc2ccccc2nc1N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile?
The InChIKey is JGVWIOWEDUSLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c18-11-13(12-19)16-17(22-9-5-1-2-6-10-22)21-15-8-4-3-7-14(15)20-16/h3-4,7-8,13H,1-2,5-6,9-10H2.
What are the key properties of 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile?
2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile has a molecular weight of 291.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile is sourced from PubChem (CID 23958780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).