2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate

C27H30FN5O2 — CID 40894943

IUPAC2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
SMILESCCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O2/c1-3-19(4-2)18-35-27(34)22(17-29)25-26(31-24-8-6-5-7-23(24)30-25)33-15-13-32(14-16-33)21-11-9-20(28)10-12-21/h5-12,19,22H,3-4,13-16,18H2,1-2H3/t22-/m1/s1
InChIKeyYLSBVNCYKJXOLW-JOCHJYFZSA-N
MW475.57 g/mol
LogP4.68
Rot. Bonds8

About 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate

2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate (PubChem CID 40894943) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
PubChem CID40894943
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
SMILESCCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN5O2/c1-3-19(4-2)18-35-27(34)22(17-29)25-26(31-24-8-6-5-7-23(24)30-25)33-15-13-32(14-16-33)21-11-9-20(28)10-12-21/h5-12,19,22H,3-4,13-16,18H2,1-2H3/t22-/m1/s1
InChIKeyYLSBVNCYKJXOLW-JOCHJYFZSA-N
XLogP4.68
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylbutyl (2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 7489085
2-ethylbutyl (2S)-2-cyano-2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 27792383
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385
hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894933
prop-2-enyl 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 3249791
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
CID 142447194
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
CID 7403781
cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
The IUPAC name of 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate (CID 40894943) is 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
The canonical SMILES for 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate is CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
The InChIKey is YLSBVNCYKJXOLW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-3-19(4-2)18-35-27(34)22(17-29)25-26(31-24-8-6-5-7-23(24)30-25)33-15-13-32(14-16-33)21-11-9-20(28)10-12-21/h5-12,19,22H,3-4,13-16,18H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate?
2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate has a molecular weight of 475.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 40894943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).