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

C25H22FN5O2 — CID 67041720

IUPACmethyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H22FN5O2/c1-33-25(32)18-7-10-20-21(16-18)28-23(17-5-8-19(26)9-6-17)24(29-20)31-14-12-30(13-15-31)22-4-2-3-11-27-22/h2-11,16H,12-15H2,1H3
InChIKeyJHDCIGLOFAMVIE-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.94
Rot. Bonds4

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

methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate (PubChem CID 67041720) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
PubChem CID67041720
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Namemethyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H22FN5O2/c1-33-25(32)18-7-10-20-21(16-18)28-23(17-5-8-19(26)9-6-17)24(29-20)31-14-12-30(13-15-31)22-4-2-3-11-27-22/h2-11,16H,12-15H2,1H3
InChIKeyJHDCIGLOFAMVIE-UHFFFAOYSA-N
XLogP3.94
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate (CID 67041720) is methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
The InChIKey is JHDCIGLOFAMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-33-25(32)18-7-10-20-21(16-18)28-23(17-5-8-19(26)9-6-17)24(29-20)31-14-12-30(13-15-31)22-4-2-3-11-27-22/h2-11,16H,12-15H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate?
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate is sourced from PubChem (CID 67041720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).