3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide

C31H33FN6O3 — CID 118463676

IUPAC3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide
SMILESO=C(NCCOc1cccnc1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C31H33FN6O3/c32-24-6-3-22(4-7-24)29-30(38-13-9-25(10-14-38)37-15-18-40-19-16-37)36-27-8-5-23(20-28(27)35-29)31(39)34-12-17-41-26-2-1-11-33-21-26/h1-8,11,20-21,25H,9-10,12-19H2,(H,34,39)
InChIKeyYQBYKPISIVFDOX-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.94
Rot. Bonds8

About 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide

3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide (PubChem CID 118463676) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide
PubChem CID118463676
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide
SMILESO=C(NCCOc1cccnc1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C31H33FN6O3/c32-24-6-3-22(4-7-24)29-30(38-13-9-25(10-14-38)37-15-18-40-19-16-37)36-27-8-5-23(20-28(27)35-29)31(39)34-12-17-41-26-2-1-11-33-21-26/h1-8,11,20-21,25H,9-10,12-19H2,(H,34,39)
InChIKeyYQBYKPISIVFDOX-UHFFFAOYSA-N
XLogP3.94
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide (CID 118463676) is 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide is O=C(NCCOc1cccnc1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide?
The InChIKey is YQBYKPISIVFDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/c32-24-6-3-22(4-7-24)29-30(38-13-9-25(10-14-38)37-15-18-40-19-16-37)36-27-8-5-23(20-28(27)35-29)31(39)34-12-17-41-26-2-1-11-33-21-26/h1-8,11,20-21,25H,9-10,12-19H2,(H,34,39).
What are the key properties of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).