2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C25H24FN5O2 — CID 123784850

IUPAC2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OC3CCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H24FN5O2/c26-18-9-6-16(7-10-18)23-25(33-19-3-1-4-19)31-20-11-8-17(15-21(20)30-23)24(32)29-12-2-5-22-27-13-14-28-22/h6-11,13-15,19H,1-5,12H2,(H,27,28)(H,29,32)
InChIKeyMIZCJCIHPJFHHM-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.45
Rot. Bonds8

About 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 123784850) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID123784850
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(OC3CCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C25H24FN5O2/c26-18-9-6-16(7-10-18)23-25(33-19-3-1-4-19)31-20-11-8-17(15-21(20)30-23)24(32)29-12-2-5-22-27-13-14-28-22/h6-11,13-15,19H,1-5,12H2,(H,27,28)(H,29,32)
InChIKeyMIZCJCIHPJFHHM-UHFFFAOYSA-N
XLogP4.45
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
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-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 123784850) is 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(OC3CCC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is MIZCJCIHPJFHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-18-9-6-16(7-10-18)23-25(33-19-3-1-4-19)31-20-11-8-17(15-21(20)30-23)24(32)29-12-2-5-22-27-13-14-28-22/h6-11,13-15,19H,1-5,12H2,(H,27,28)(H,29,32).
What are the key properties of 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 123784850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).