3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

C28H22FN5O3 — CID 118463779

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C28H22FN5O3/c29-20-7-3-17(4-8-20)26-27(18-6-10-23-24(15-18)37-16-36-23)34-22-14-19(5-9-21(22)33-26)28(35)32-11-1-2-25-30-12-13-31-25/h3-10,12-15H,1-2,11,16H2,(H,30,31)(H,32,35)
InChIKeyNJCWWDMZLNYARP-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.92
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463779) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463779
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C28H22FN5O3/c29-20-7-3-17(4-8-20)26-27(18-6-10-23-24(15-18)37-16-36-23)34-22-14-19(5-9-21(22)33-26)28(35)32-11-1-2-25-30-12-13-31-25/h3-10,12-15H,1-2,11,16H2,(H,30,31)(H,32,35)
InChIKeyNJCWWDMZLNYARP-UHFFFAOYSA-N
XLogP4.92
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463779) is 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1ncc[nH]1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is NJCWWDMZLNYARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3/c29-20-7-3-17(4-8-20)26-27(18-6-10-23-24(15-18)37-16-36-23)34-22-14-19(5-9-21(22)33-26)28(35)32-11-1-2-25-30-12-13-31-25/h3-10,12-15H,1-2,11,16H2,(H,30,31)(H,32,35).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).