(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile

C22H28FN5O2 — CID 167024696

IUPAC(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile
SMILESN#C/C(=C1/Nc2c(F)cccc2N=C1N1CCNCC1)C(O)OCC1CCCCC1
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/h4,7-8,15,22,25,27,29H,1-3,5-6,9-12,14H2/b19-16-
InChIKeyGJBIRCWBEHWPBO-MNDPQUGUSA-N
MW413.50 g/mol
LogP2.88
Rot. Bonds4

About (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile

(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile (PubChem CID 167024696) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile
PubChem CID167024696
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile
SMILESN#C/C(=C1/Nc2c(F)cccc2N=C1N1CCNCC1)C(O)OCC1CCCCC1
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/h4,7-8,15,22,25,27,29H,1-3,5-6,9-12,14H2/b19-16-
InChIKeyGJBIRCWBEHWPBO-MNDPQUGUSA-N
XLogP2.88
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile with MolForge

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Related Compounds

cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
CID 167024166
cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 135348638
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-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
(2Z)-N-benzyl-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetamide
CID 135348739
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 134103035
1-cyclohexyl-2-(2,6-difluorophenoxy)ethanol
CID 104753752
2-(cyclohexylmethoxy)-1-fluoro-3-methylbenzene
CID 59117163

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile?
The IUPAC name of (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile (CID 167024696) is (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile.
What is the SMILES notation for (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile?
The canonical SMILES for (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile is N#C/C(=C1/Nc2c(F)cccc2N=C1N1CCNCC1)C(O)OCC1CCCCC1.
What is the InChIKey of (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile?
The InChIKey is GJBIRCWBEHWPBO-MNDPQUGUSA-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/h4,7-8,15,22,25,27,29H,1-3,5-6,9-12,14H2/b19-16-.
What are the key properties of (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile?
(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile has a molecular weight of 413.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile is sourced from PubChem (CID 167024696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).