2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide

C26H32FN5O — CID 22588081

IUPAC2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide
SMILESCCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC
InChIInChI=1S/C26H32FN5O/c1-3-22-23(4-2)30-25-18-19(6-11-24(25)29-22)26(33)28-12-5-13-31-14-16-32(17-15-31)21-9-7-20(27)8-10-21/h6-11,18H,3-5,12-17H2,1-2H3,(H,28,33)
InChIKeyIGVDXOCVFAZDBF-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.84
Rot. Bonds8

About 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide

2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide (PubChem CID 22588081) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide
PubChem CID22588081
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide
SMILESCCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC
InChIInChI=1S/C26H32FN5O/c1-3-22-23(4-2)30-25-18-19(6-11-24(25)29-22)26(33)28-12-5-13-31-14-16-32(17-15-31)21-9-7-20(27)8-10-21/h6-11,18H,3-5,12-17H2,1-2H3,(H,28,33)
InChIKeyIGVDXOCVFAZDBF-UHFFFAOYSA-N
XLogP3.84
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide?
The IUPAC name of 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide (CID 22588081) is 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide is CCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC.
What is the InChIKey of 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide?
The InChIKey is IGVDXOCVFAZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-3-22-23(4-2)30-25-18-19(6-11-24(25)29-22)26(33)28-12-5-13-31-14-16-32(17-15-31)21-9-7-20(27)8-10-21/h6-11,18H,3-5,12-17H2,1-2H3,(H,28,33).
What are the key properties of 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide?
2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 22588081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).