cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate

C22H28FN5O2 — CID 167024166

IUPACcyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCC1CCCCC1)C1Nc2c(F)cccc2N=C1N1CCNCC1
InChIInChI=1S/C22H28FN5O2/c23-17-7-4-8-18-20(17)27-19(21(26-18)28-11-9-25-10-12-28)16(13-24)22(29)30-14-15-5-2-1-3-6-15/h4,7-8,15-16,19,25,27H,1-3,5-6,9-12,14H2
InChIKeyCEHGCFXWOKSDHN-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.82
Rot. Bonds4

About cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate

cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate (PubChem CID 167024166) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
PubChem CID167024166
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Namecyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
SMILESN#CC(C(=O)OCC1CCCCC1)C1Nc2c(F)cccc2N=C1N1CCNCC1
InChIInChI=1S/C22H28FN5O2/c23-17-7-4-8-18-20(17)27-19(21(26-18)28-11-9-25-10-12-28)16(13-24)22(29)30-14-15-5-2-1-3-6-15/h4,7-8,15-16,19,25,27H,1-3,5-6,9-12,14H2
InChIKeyCEHGCFXWOKSDHN-UHFFFAOYSA-N
XLogP2.82
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile
CID 167024696
cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 135348638
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate
CID 135348725
cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate
CID 165001719
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067822
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
cyclohexylmethyl (2R)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 25499350
2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide
CID 142327358
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate?
The IUPAC name of cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate (CID 167024166) is cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate.
What is the SMILES notation for cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate?
The canonical SMILES for cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate is N#CC(C(=O)OCC1CCCCC1)C1Nc2c(F)cccc2N=C1N1CCNCC1.
What is the InChIKey of cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate?
The InChIKey is CEHGCFXWOKSDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c23-17-7-4-8-18-20(17)27-19(21(26-18)28-11-9-25-10-12-28)16(13-24)22(29)30-14-15-5-2-1-3-6-15/h4,7-8,15-16,19,25,27H,1-3,5-6,9-12,14H2.
What are the key properties of cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate?
cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate has a molecular weight of 413.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate is sourced from PubChem (CID 167024166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).