cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate

C28H30FN5O2 — CID 135348540

IUPACcyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
SMILESN#CC(C(=O)OCC1CCCCC1)c1nc2ccc(-c3ccc(F)cc3)cc2nc1N1CCNCC1
InChIInChI=1S/C28H30FN5O2/c29-22-9-6-20(7-10-22)21-8-11-24-25(16-21)33-27(34-14-12-31-13-15-34)26(32-24)23(17-30)28(35)36-18-19-4-2-1-3-5-19/h6-11,16,19,23,31H,1-5,12-15,18H2
InChIKeyUJZWLNNPORGHJO-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.58
Rot. Bonds6

About cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate

cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate (PubChem CID 135348540) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
PubChem CID135348540
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Namecyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
SMILESN#CC(C(=O)OCC1CCCCC1)c1nc2ccc(-c3ccc(F)cc3)cc2nc1N1CCNCC1
InChIInChI=1S/C28H30FN5O2/c29-22-9-6-20(7-10-22)21-8-11-24-25(16-21)33-27(34-14-12-31-13-15-34)26(32-24)23(17-30)28(35)36-18-19-4-2-1-3-5-19/h6-11,16,19,23,31H,1-5,12-15,18H2
InChIKeyUJZWLNNPORGHJO-UHFFFAOYSA-N
XLogP4.58
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate with MolForge

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Related Compounds

cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 164711566
cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385
cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
CID 142447194
(3-fluorophenyl)methyl 2-(3-piperazin-1-ylquinoxalin-2-yl)but-3-ynoate
CID 142447184
2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894943
cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
CID 167024166
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
cyclohexyl (2S)-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetate
CID 7183227
(2S)-2-cyano-N-cyclohexyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 6579345

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate?
The IUPAC name of cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate (CID 135348540) is cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate.
What is the SMILES notation for cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate?
The canonical SMILES for cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate is N#CC(C(=O)OCC1CCCCC1)c1nc2ccc(-c3ccc(F)cc3)cc2nc1N1CCNCC1.
What is the InChIKey of cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate?
The InChIKey is UJZWLNNPORGHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-22-9-6-20(7-10-22)21-8-11-24-25(16-21)33-27(34-14-12-31-13-15-34)26(32-24)23(17-30)28(35)36-18-19-4-2-1-3-5-19/h6-11,16,19,23,31H,1-5,12-15,18H2.
What are the key properties of cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate?
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate has a molecular weight of 487.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate is sourced from PubChem (CID 135348540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).