N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide

C23H17FN4O5 — CID 57389417

IUPACN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C23H17FN4O5/c24-14-6-4-13(5-7-14)12-26-21(30)19-16-9-8-15(11-17(16)22(31)28(33)23(19)32)27-20(29)18-3-1-2-10-25-18/h1-11,19,33H,12H2,(H,26,30)(H,27,29)
InChIKeyCPPMBQFJZFCAOA-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.24
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide (PubChem CID 57389417) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide
PubChem CID57389417
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C23H17FN4O5/c24-14-6-4-13(5-7-14)12-26-21(30)19-16-9-8-15(11-17(16)22(31)28(33)23(19)32)27-20(29)18-3-1-2-10-25-18/h1-11,19,33H,12H2,(H,26,30)(H,27,29)
InChIKeyCPPMBQFJZFCAOA-UHFFFAOYSA-N
XLogP2.24
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide 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 N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide (CID 57389417) is N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide is O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1)c1ccccn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide?
The InChIKey is CPPMBQFJZFCAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O5/c24-14-6-4-13(5-7-14)12-26-21(30)19-16-9-8-15(11-17(16)22(31)28(33)23(19)32)27-20(29)18-3-1-2-10-25-18/h1-11,19,33H,12H2,(H,26,30)(H,27,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide has a molecular weight of 448.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(pyridine-2-carbonylamino)-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 57389417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).