2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide

C17H12FN3O3 — CID 136720751

IUPAC2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
SMILESO=C(N/C=N\O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H12FN3O3/c18-11-5-7-12(8-6-11)21-9-15(16(22)19-10-20-24)13-3-1-2-4-14(13)17(21)23/h1-10,24H,(H,19,20,22)
InChIKeySKDGCMIKFAEUOX-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.28
Rot. Bonds3

About 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide

2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 136720751) has the molecular formula C17H12FN3O3 and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID136720751
Molecular FormulaC17H12FN3O3
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide
SMILESO=C(N/C=N\O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H12FN3O3/c18-11-5-7-12(8-6-11)21-9-15(16(22)19-10-20-24)13-3-1-2-4-14(13)17(21)23/h1-10,24H,(H,19,20,22)
InChIKeySKDGCMIKFAEUOX-UHFFFAOYSA-N
XLogP2.28
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
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': 'oxime_1', '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-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide (CID 136720751) is 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide is O=C(N/C=N\O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is SKDGCMIKFAEUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3/c18-11-5-7-12(8-6-11)21-9-15(16(22)19-10-20-24)13-3-1-2-4-14(13)17(21)23/h1-10,24H,(H,19,20,22).
What are the key properties of 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide?
2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 325.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(Z)-hydroxyiminomethyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 136720751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).