[2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate

C21H20FN5O4 — CID 142969350

IUPAC[2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate
SMILES[H]/N=C(\O/C(Cc1ccc(F)cc1)=N/[H])c1nc(C(=O)NCCCO)c2cccnc2c1O
InChIInChI=1S/C21H20FN5O4/c22-13-6-4-12(5-7-13)11-15(23)31-20(24)18-19(29)16-14(3-1-8-25-16)17(27-18)21(30)26-9-2-10-28/h1,3-8,23-24,28-29H,2,9-11H2,(H,26,30)/b23-15+,24-20-
InChIKeyIQXGMRWXTTYIEM-XZIKTUPWSA-N
MW425.42 g/mol
LogP2.15
Rot. Bonds7

About [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate

[2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate (PubChem CID 142969350) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate
PubChem CID142969350
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name[2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate
SMILES[H]/N=C(\O/C(Cc1ccc(F)cc1)=N/[H])c1nc(C(=O)NCCCO)c2cccnc2c1O
InChIInChI=1S/C21H20FN5O4/c22-13-6-4-12(5-7-13)11-15(23)31-20(24)18-19(29)16-14(3-1-8-25-16)17(27-18)21(30)26-9-2-10-28/h1,3-8,23-24,28-29H,2,9-11H2,(H,26,30)/b23-15+,24-20-
InChIKeyIQXGMRWXTTYIEM-XZIKTUPWSA-N
XLogP2.15
TPSA152.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate?
The IUPAC name of [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate (CID 142969350) is [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate.
What is the SMILES notation for [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate?
The canonical SMILES for [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate is [H]/N=C(\O/C(Cc1ccc(F)cc1)=N/[H])c1nc(C(=O)NCCCO)c2cccnc2c1O.
What is the InChIKey of [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate?
The InChIKey is IQXGMRWXTTYIEM-XZIKTUPWSA-N. The full InChI is InChI=1S/C21H20FN5O4/c22-13-6-4-12(5-7-13)11-15(23)31-20(24)18-19(29)16-14(3-1-8-25-16)17(27-18)21(30)26-9-2-10-28/h1,3-8,23-24,28-29H,2,9-11H2,(H,26,30)/b23-15+,24-20-.
What are the key properties of [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate?
[2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate has a molecular weight of 425.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)ethanimidoyl] 8-hydroxy-5-(3-hydroxypropylcarbamoyl)-1,6-naphthyridine-7-carboximidate is sourced from PubChem (CID 142969350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).