2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid

C20H19FN4O2 — CID 70665158

IUPAC2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CNCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c1-12-11-22-8-9-25(12)19-18(13-2-5-15(21)6-3-13)23-16-7-4-14(20(26)27)10-17(16)24-19/h2-7,10,12,22H,8-9,11H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyYSDCXPRESMDZSH-LBPRGKRZSA-N
MW366.40 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid

2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70665158) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70665158
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CNCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O2/c1-12-11-22-8-9-25(12)19-18(13-2-5-15(21)6-3-13)23-16-7-4-14(20(26)27)10-17(16)24-19/h2-7,10,12,22H,8-9,11H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyYSDCXPRESMDZSH-LBPRGKRZSA-N
XLogP2.93
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid (CID 70665158) is 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CNCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is YSDCXPRESMDZSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-12-11-22-8-9-25(12)19-18(13-2-5-15(21)6-3-13)23-16-7-4-14(20(26)27)10-17(16)24-19/h2-7,10,12,22H,8-9,11H2,1H3,(H,26,27)/t12-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70665158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).