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

C25H27FN4O2 — CID 3437518

IUPACheptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCOC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H27FN4O2/c1-2-3-4-5-8-15-32-25(31)21-22-24(29-20-10-7-6-9-19(20)28-22)30(23(21)27)16-17-11-13-18(26)14-12-17/h6-7,9-14H,2-5,8,15-16,27H2,1H3
InChIKeyHUXCMQDAFPGDBM-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.48
Rot. Bonds9

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

heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3437518) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameheptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3437518
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Nameheptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCOC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H27FN4O2/c1-2-3-4-5-8-15-32-25(31)21-22-24(29-20-10-7-6-9-19(20)28-22)30(23(21)27)16-17-11-13-18(26)14-12-17/h6-7,9-14H,2-5,8,15-16,27H2,1H3
InChIKeyHUXCMQDAFPGDBM-UHFFFAOYSA-N
XLogP5.48
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 ≤ 55.48
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-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
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054
nonyl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3841888
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3717245
pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2340634
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777

Frequently Asked Questions

What is the IUPAC name of heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3437518) is heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCCOC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12.
What is the InChIKey of heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is HUXCMQDAFPGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-2-3-4-5-8-15-32-25(31)21-22-24(29-20-10-7-6-9-19(20)28-22)30(23(21)27)16-17-11-13-18(26)14-12-17/h6-7,9-14H,2-5,8,15-16,27H2,1H3.
What are the key properties of heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3437518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).