cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate

C28H30FN5O2 — CID 135348725

IUPACcyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate
SMILESN#C/C(C(=O)OCC1CCCCC1)=C1/Nc2ccc(-c3ccccc3F)cc2N=C1N1CCNCC1
InChIInChI=1S/C28H30FN5O2/c29-23-9-5-4-8-21(23)20-10-11-24-25(16-20)33-27(34-14-12-31-13-15-34)26(32-24)22(17-30)28(35)36-18-19-6-2-1-3-7-19/h4-5,8-11,16,19,31-32H,1-3,6-7,12-15,18H2/b26-22-
InChIKeyIUGSLFSLNFXDAG-ROMGYVFFSA-N
MW487.58 g/mol
LogP4.75
Rot. Bonds4

About cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate

cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate (PubChem CID 135348725) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate.

Molecular Properties

Compound Namecyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate
PubChem CID135348725
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Namecyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate
SMILESN#C/C(C(=O)OCC1CCCCC1)=C1/Nc2ccc(-c3ccccc3F)cc2N=C1N1CCNCC1
InChIInChI=1S/C28H30FN5O2/c29-23-9-5-4-8-21(23)20-10-11-24-25(16-20)33-27(34-14-12-31-13-15-34)26(32-24)22(17-30)28(35)36-18-19-6-2-1-3-7-19/h4-5,8-11,16,19,31-32H,1-3,6-7,12-15,18H2/b26-22-
InChIKeyIUGSLFSLNFXDAG-ROMGYVFFSA-N
XLogP4.75
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.75
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'}

Analyze cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate
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(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile
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methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 134103035
cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
CID 167024166
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
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3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
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methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
CID 171037847
N-[(6aS,7S)-2-(2-fluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
CID 11941465
(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate?
The IUPAC name of cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate (CID 135348725) is cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate.
What is the SMILES notation for cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate?
The canonical SMILES for cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate is N#C/C(C(=O)OCC1CCCCC1)=C1/Nc2ccc(-c3ccccc3F)cc2N=C1N1CCNCC1.
What is the InChIKey of cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate?
The InChIKey is IUGSLFSLNFXDAG-ROMGYVFFSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-23-9-5-4-8-21(23)20-10-11-24-25(16-20)33-27(34-14-12-31-13-15-34)26(32-24)22(17-30)28(35)36-18-19-6-2-1-3-7-19/h4-5,8-11,16,19,31-32H,1-3,6-7,12-15,18H2/b26-22-.
What are the key properties of cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate?
cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate has a molecular weight of 487.58 g/mol, XLogP of 4.75, 4 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-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate is sourced from PubChem (CID 135348725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).