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

C26H23FN4O2 — CID 70664998

IUPACmethyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC(c4ccccn4)CC3)nc2c1
InChIInChI=1S/C26H23FN4O2/c1-33-26(32)19-7-10-22-23(16-19)30-25(24(29-22)18-5-8-20(27)9-6-18)31-14-11-17(12-15-31)21-4-2-3-13-28-21/h2-10,13,16-17H,11-12,14-15H2,1H3
InChIKeyFCBCQVAJLRFZPA-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.00
Rot. Bonds4

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

methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate (PubChem CID 70664998) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate
PubChem CID70664998
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Namemethyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC(c4ccccn4)CC3)nc2c1
InChIInChI=1S/C26H23FN4O2/c1-33-26(32)19-7-10-22-23(16-19)30-25(24(29-22)18-5-8-20(27)9-6-18)31-14-11-17(12-15-31)21-4-2-3-13-28-21/h2-10,13,16-17H,11-12,14-15H2,1H3
InChIKeyFCBCQVAJLRFZPA-UHFFFAOYSA-N
XLogP5.00
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate (CID 70664998) is methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC(c4ccccn4)CC3)nc2c1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate?
The InChIKey is FCBCQVAJLRFZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-33-26(32)19-7-10-22-23(16-19)30-25(24(29-22)18-5-8-20(27)9-6-18)31-14-11-17(12-15-31)21-4-2-3-13-28-21/h2-10,13,16-17H,11-12,14-15H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate?
methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperidin-1-yl)quinoxaline-6-carboxylate is sourced from PubChem (CID 70664998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).