cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate

C22H26FN5O2 — CID 135348674

IUPACcyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
SMILESN#C/C(C(=O)OCC1CCCCC1)=C1/Nc2cccc(F)c2N=C1N1CCNCC1
InChIInChI=1S/C22H26FN5O2/c23-17-7-4-8-18-20(17)27-21(28-11-9-25-10-12-28)19(26-18)16(13-24)22(29)30-14-15-5-2-1-3-6-15/h4,7-8,15,25-26H,1-3,5-6,9-12,14H2/b19-16-
InChIKeyNCNLNPPSIBCHKD-MNDPQUGUSA-N
MW411.48 g/mol
LogP3.09
Rot. Bonds3

About cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate

cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate (PubChem CID 135348674) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Namecyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
PubChem CID135348674
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Namecyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
SMILESN#C/C(C(=O)OCC1CCCCC1)=C1/Nc2cccc(F)c2N=C1N1CCNCC1
InChIInChI=1S/C22H26FN5O2/c23-17-7-4-8-18-20(17)27-21(28-11-9-25-10-12-28)19(26-18)16(13-24)22(29)30-14-15-5-2-1-3-6-15/h4,7-8,15,25-26H,1-3,5-6,9-12,14H2/b19-16-
InChIKeyNCNLNPPSIBCHKD-MNDPQUGUSA-N
XLogP3.09
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The IUPAC name of cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate (CID 135348674) is cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate.
What is the SMILES notation for cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The canonical SMILES for cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate is N#C/C(C(=O)OCC1CCCCC1)=C1/Nc2cccc(F)c2N=C1N1CCNCC1.
What is the InChIKey of cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The InChIKey is NCNLNPPSIBCHKD-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-17-7-4-8-18-20(17)27-21(28-11-9-25-10-12-28)19(26-18)16(13-24)22(29)30-14-15-5-2-1-3-6-15/h4,7-8,15,25-26H,1-3,5-6,9-12,14H2/b19-16-.
What are the key properties of cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate has a molecular weight of 411.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2Z)-2-cyano-2-(5-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate is sourced from PubChem (CID 135348674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).