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

C26H26FN5O2 — CID 118454024

IUPAC3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(C3CCOCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H26FN5O2/c27-20-6-3-17(4-7-20)24-25(18-9-14-34-15-10-18)31-21-8-5-19(16-22(21)32-24)26(33)30-11-1-2-23-28-12-13-29-23/h3-8,12-13,16,18H,1-2,9-11,14-15H2,(H,28,29)(H,30,33)
InChIKeyKIKWWWQSEYPEPJ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.42
Rot. Bonds7

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

3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide (PubChem CID 118454024) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide
PubChem CID118454024
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(C3CCOCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H26FN5O2/c27-20-6-3-17(4-7-20)24-25(18-9-14-34-15-10-18)31-21-8-5-19(16-22(21)32-24)26(33)30-11-1-2-23-28-12-13-29-23/h3-8,12-13,16,18H,1-2,9-11,14-15H2,(H,28,29)(H,30,33)
InChIKeyKIKWWWQSEYPEPJ-UHFFFAOYSA-N
XLogP4.42
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.42
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 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide (CID 118454024) is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(C3CCOCC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide?
The InChIKey is KIKWWWQSEYPEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-20-6-3-17(4-7-20)24-25(18-9-14-34-15-10-18)31-21-8-5-19(16-22(21)32-24)26(33)30-11-1-2-23-28-12-13-29-23/h3-8,12-13,16,18H,1-2,9-11,14-15H2,(H,28,29)(H,30,33).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118454024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).