2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide

C24H31N5O — CID 71559772

IUPAC2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide
SMILESN#CC(C(=O)NCC1CCCCC1)c1nc2ccccc2nc1N1CCCCCC1
InChIInChI=1S/C24H31N5O/c25-16-19(24(30)26-17-18-10-4-3-5-11-18)22-23(29-14-8-1-2-9-15-29)28-21-13-7-6-12-20(21)27-22/h6-7,12-13,18-19H,1-5,8-11,14-15,17H2,(H,26,30)
InChIKeyCPFOSCMMCRNBDE-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.31
Rot. Bonds5

About 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide

2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide (PubChem CID 71559772) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide
PubChem CID71559772
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide
SMILESN#CC(C(=O)NCC1CCCCC1)c1nc2ccccc2nc1N1CCCCCC1
InChIInChI=1S/C24H31N5O/c25-16-19(24(30)26-17-18-10-4-3-5-11-18)22-23(29-14-8-1-2-9-15-29)28-21-13-7-6-12-20(21)27-22/h6-7,12-13,18-19H,1-5,8-11,14-15,17H2,(H,26,30)
InChIKeyCPFOSCMMCRNBDE-UHFFFAOYSA-N
XLogP4.31
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide (CID 71559772) is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide is N#CC(C(=O)NCC1CCCCC1)c1nc2ccccc2nc1N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide?
The InChIKey is CPFOSCMMCRNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c25-16-19(24(30)26-17-18-10-4-3-5-11-18)22-23(29-14-8-1-2-9-15-29)28-21-13-7-6-12-20(21)27-22/h6-7,12-13,18-19H,1-5,8-11,14-15,17H2,(H,26,30).
What are the key properties of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide?
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(cyclohexylmethyl)acetamide has a molecular weight of 405.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 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]-2-cyano-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 71559772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).