6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen

C21H23FN6O — CID 168995312

IUPAC6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
SMILESCCc1nc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O.[H][H]
InChIInChI=1S/C21H21FN6O.H2/c1-2-17-21(29)26-18-10-15(9-16(22)20(18)25-17)13-27-5-7-28(8-6-27)19-4-3-14(11-23)12-24-19;/h3-4,9-10,12H,2,5-8,13H2,1H3,(H,26,29);1H
InChIKeyVBBRMDOZEGBUEX-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.46
Rot. Bonds4

About 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen

6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen (PubChem CID 168995312) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
PubChem CID168995312
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
SMILESCCc1nc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O.[H][H]
InChIInChI=1S/C21H21FN6O.H2/c1-2-17-21(29)26-18-10-15(9-16(22)20(18)25-17)13-27-5-7-28(8-6-27)19-4-3-14(11-23)12-24-19;/h3-4,9-10,12H,2,5-8,13H2,1H3,(H,26,29);1H
InChIKeyVBBRMDOZEGBUEX-UHFFFAOYSA-N
XLogP2.46
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen?
The IUPAC name of 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen (CID 168995312) is 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen.
What is the SMILES notation for 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen?
The canonical SMILES for 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen is CCc1nc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O.[H][H].
What is the InChIKey of 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen?
The InChIKey is VBBRMDOZEGBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O.H2/c1-2-17-21(29)26-18-10-15(9-16(22)20(18)25-17)13-27-5-7-28(8-6-27)19-4-3-14(11-23)12-24-19;/h3-4,9-10,12H,2,5-8,13H2,1H3,(H,26,29);1H.
What are the key properties of 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen?
6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen has a molecular weight of 394.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen is sourced from PubChem (CID 168995312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).