octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C25H27FN4O2 — CID 3714120

IUPACoctyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCCOC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H27FN4O2/c1-2-3-4-5-6-9-16-32-25(31)21-22-24(29-20-11-8-7-10-19(20)28-22)30(23(21)27)18-14-12-17(26)13-15-18/h7-8,10-15H,2-6,9,16,27H2,1H3
InChIKeyISPJYBAGCGINTM-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.81
Rot. Bonds9

About octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3714120) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameoctyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3714120
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Nameoctyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCCOC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H27FN4O2/c1-2-3-4-5-6-9-16-32-25(31)21-22-24(29-20-11-8-7-10-19(20)28-22)30(23(21)27)18-14-12-17(26)13-15-18/h7-8,10-15H,2-6,9,16,27H2,1H3
InChIKeyISPJYBAGCGINTM-UHFFFAOYSA-N
XLogP5.81
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3717245
heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3437518
nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777
propyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2005816
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3721919
heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4294624
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3714120) is octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCCCOC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12.
What is the InChIKey of octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is ISPJYBAGCGINTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-2-3-4-5-6-9-16-32-25(31)21-22-24(29-20-11-8-7-10-19(20)28-22)30(23(21)27)18-14-12-17(26)13-15-18/h7-8,10-15H,2-6,9,16,27H2,1H3.
What are the key properties of octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3714120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).