methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate

C26H24FN5O2 — CID 77451457

IUPACmethyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(c4ccccn4)CC3C)nc2c1
InChIInChI=1S/C26H24FN5O2/c1-17-16-31(23-5-3-4-12-28-23)13-14-32(17)25-24(18-6-9-20(27)10-7-18)29-21-11-8-19(26(33)34-2)15-22(21)30-25/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyJJUFGOJREQFSMW-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.33
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate

methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate (PubChem CID 77451457) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
PubChem CID77451457
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Namemethyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(c4ccccn4)CC3C)nc2c1
InChIInChI=1S/C26H24FN5O2/c1-17-16-31(23-5-3-4-12-28-23)13-14-32(17)25-24(18-6-9-20(27)10-7-18)29-21-11-8-19(26(33)34-2)15-22(21)30-25/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyJJUFGOJREQFSMW-UHFFFAOYSA-N
XLogP4.33
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate (CID 77451457) is methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(c4ccccn4)CC3C)nc2c1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
The InChIKey is JJUFGOJREQFSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-17-16-31(23-5-3-4-12-28-23)13-14-32(17)25-24(18-6-9-20(27)10-7-18)29-21-11-8-19(26(33)34-2)15-22(21)30-25/h3-12,15,17H,13-14,16H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate is sourced from PubChem (CID 77451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).