[(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate

C21H19FN4O3 — CID 58652817

IUPAC[(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate
SMILESCC(=O)Oc1c2n(/c(=N/N)c3ccccc13)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H19FN4O3/c1-13(27)29-19-16-4-2-3-5-17(16)20(24-23)26-11-10-25(21(28)18(19)26)12-14-6-8-15(22)9-7-14/h2-9H,10-12,23H2,1H3/b24-20+
InChIKeyJUYWCSDUFUPRID-HIXSDJFHSA-N
MW394.41 g/mol
LogP2.14
Rot. Bonds3

About [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate

[(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate (PubChem CID 58652817) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate.

Molecular Properties

Compound Name[(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate
PubChem CID58652817
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name[(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate
SMILESCC(=O)Oc1c2n(/c(=N/N)c3ccccc13)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H19FN4O3/c1-13(27)29-19-16-4-2-3-5-17(16)20(24-23)26-11-10-25(21(28)18(19)26)12-14-6-8-15(22)9-7-14/h2-9H,10-12,23H2,1H3/b24-20+
InChIKeyJUYWCSDUFUPRID-HIXSDJFHSA-N
XLogP2.14
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate?
The IUPAC name of [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate (CID 58652817) is [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate.
What is the SMILES notation for [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate?
The canonical SMILES for [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate is CC(=O)Oc1c2n(/c(=N/N)c3ccccc13)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate?
The InChIKey is JUYWCSDUFUPRID-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13(27)29-19-16-4-2-3-5-17(16)20(24-23)26-11-10-25(21(28)18(19)26)12-14-6-8-15(22)9-7-14/h2-9H,10-12,23H2,1H3/b24-20+.
What are the key properties of [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate?
[(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate has a molecular weight of 394.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2-[(4-fluorophenyl)methyl]-6-hydrazinylidene-1-oxo-3,4-dihydropyrazino[1,2-b]isoquinolin-11-yl] acetate is sourced from PubChem (CID 58652817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).