1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one

C17H19FN4O2 — CID 138721380

IUPAC1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one
SMILES[H]/N=C(\C1CCOCC1)n1ccn(Cc2cccc(F)c2)c(=O)/c1=N\[H]
InChIInChI=1S/C17H19FN4O2/c18-14-3-1-2-12(10-14)11-21-6-7-22(16(20)17(21)23)15(19)13-4-8-24-9-5-13/h1-3,6-7,10,13,19-20H,4-5,8-9,11H2/b19-15+,20-16+
InChIKeyHHXNIJZQHNGYLD-MXWIWYRXSA-N
MW330.36 g/mol
LogP1.57
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one

1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one (PubChem CID 138721380) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one
PubChem CID138721380
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one
SMILES[H]/N=C(\C1CCOCC1)n1ccn(Cc2cccc(F)c2)c(=O)/c1=N\[H]
InChIInChI=1S/C17H19FN4O2/c18-14-3-1-2-12(10-14)11-21-6-7-22(16(20)17(21)23)15(19)13-4-8-24-9-5-13/h1-3,6-7,10,13,19-20H,4-5,8-9,11H2/b19-15+,20-16+
InChIKeyHHXNIJZQHNGYLD-MXWIWYRXSA-N
XLogP1.57
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one (CID 138721380) is 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one is [H]/N=C(\C1CCOCC1)n1ccn(Cc2cccc(F)c2)c(=O)/c1=N\[H].
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one?
The InChIKey is HHXNIJZQHNGYLD-MXWIWYRXSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-14-3-1-2-12(10-14)11-21-6-7-22(16(20)17(21)23)15(19)13-4-8-24-9-5-13/h1-3,6-7,10,13,19-20H,4-5,8-9,11H2/b19-15+,20-16+.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one?
1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one has a molecular weight of 330.36 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one is sourced from PubChem (CID 138721380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).