methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate

C21H21FN4O2 — CID 70654256

IUPACmethyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCNC[C@@H]3C)nc2c1
InChIInChI=1S/C21H21FN4O2/c1-13-12-23-9-10-26(13)20-19(14-3-6-16(22)7-4-14)24-17-8-5-15(21(27)28-2)11-18(17)25-20/h3-8,11,13,23H,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyZXMMFPIHUXVKTO-ZDUSSCGKSA-N
MW380.42 g/mol
LogP3.02
Rot. Bonds3

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

methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate (PubChem CID 70654256) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate
PubChem CID70654256
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Namemethyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCNC[C@@H]3C)nc2c1
InChIInChI=1S/C21H21FN4O2/c1-13-12-23-9-10-26(13)20-19(14-3-6-16(22)7-4-14)24-17-8-5-15(21(27)28-2)11-18(17)25-20/h3-8,11,13,23H,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyZXMMFPIHUXVKTO-ZDUSSCGKSA-N
XLogP3.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate (CID 70654256) is methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCNC[C@@H]3C)nc2c1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is ZXMMFPIHUXVKTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13-12-23-9-10-26(13)20-19(14-3-6-16(22)7-4-14)24-17-8-5-15(21(27)28-2)11-18(17)25-20/h3-8,11,13,23H,9-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate?
methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 70654256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).