2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide

C18H14FN3O3 — CID 135510964

IUPAC2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
SMILESCO/N=C/NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C18H14FN3O3/c1-25-21-11-20-17(23)16-10-22(13-8-6-12(19)7-9-13)18(24)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,20,21,23)
InChIKeyHRSXQTXRAIIRSK-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide

2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 135510964) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID135510964
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
SMILESCO/N=C/NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C18H14FN3O3/c1-25-21-11-20-17(23)16-10-22(13-8-6-12(19)7-9-13)18(24)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,20,21,23)
InChIKeyHRSXQTXRAIIRSK-UHFFFAOYSA-N
XLogP2.45
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide (CID 135510964) is 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide is CO/N=C/NC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is HRSXQTXRAIIRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c1-25-21-11-20-17(23)16-10-22(13-8-6-12(19)7-9-13)18(24)15-5-3-2-4-14(15)16/h2-11H,1H3,(H,20,21,23).
What are the key properties of 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(E)-methoxyiminomethyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 135510964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).