2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H18FN7O — CID 6881205

IUPAC2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1
InChIInChI=1S/C24H18FN7O/c25-17-9-7-15(8-10-17)13-28-24(33)20-21-23(31-19-6-2-1-5-18(19)30-21)32(22(20)26)29-14-16-4-3-11-27-12-16/h1-12,14H,13,26H2,(H,28,33)/b29-14+
InChIKeyQWYLMBNMLXVIGL-IPPBACCNSA-N
MW439.45 g/mol
LogP3.51
Rot. Bonds5

About 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6881205) has the molecular formula C24H18FN7O and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6881205
Molecular FormulaC24H18FN7O
Molecular Weight439.45 g/mol
Exact Mass439.16
IUPAC Name2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1
InChIInChI=1S/C24H18FN7O/c25-17-9-7-15(8-10-17)13-28-24(33)20-21-23(31-19-6-2-1-5-18(19)30-21)32(22(20)26)29-14-16-4-3-11-27-12-16/h1-12,14H,13,26H2,(H,28,33)/b29-14+
InChIKeyQWYLMBNMLXVIGL-IPPBACCNSA-N
XLogP3.51
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880835
2-amino-N-(2-methoxyethyl)-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880677
2-amino-N-(4-phenylbutan-2-yl)-1-(pyridin-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3757096
2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880839
2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841980
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881081
2-amino-N-benzyl-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841966
2-amino-1-[(E)-furan-2-ylmethylideneamino]-N-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880844
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-1-[(E)-(3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881071
2-amino-N-[(4-fluorophenyl)methyl]-1-(4-sulfamoylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2019421

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6881205) is 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1.
What is the InChIKey of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is QWYLMBNMLXVIGL-IPPBACCNSA-N. The full InChI is InChI=1S/C24H18FN7O/c25-17-9-7-15(8-10-17)13-28-24(33)20-21-23(31-19-6-2-1-5-18(19)30-21)32(22(20)26)29-14-16-4-3-11-27-12-16/h1-12,14H,13,26H2,(H,28,33)/b29-14+.
What are the key properties of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6881205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).