6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione

C22H16FNO3 — CID 118732923

IUPAC6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIInChI=1S/C22H16FNO3/c23-19-8-6-17(7-9-19)16-4-1-14(2-5-16)11-15-3-10-20-18(12-15)13-21(25)24(27)22(20)26/h1-10,12,27H,11,13H2
InChIKeyNIHIMJQUTAHBQI-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.00
Rot. Bonds3

About 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione

6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 118732923) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID118732923
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIInChI=1S/C22H16FNO3/c23-19-8-6-17(7-9-19)16-4-1-14(2-5-16)11-15-3-10-20-18(12-15)13-21(25)24(27)22(20)26/h1-10,12,27H,11,13H2
InChIKeyNIHIMJQUTAHBQI-UHFFFAOYSA-N
XLogP4.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione 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 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (CID 118732923) is 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O.
What is the InChIKey of 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is NIHIMJQUTAHBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c23-19-8-6-17(7-9-19)16-4-1-14(2-5-16)11-15-3-10-20-18(12-15)13-21(25)24(27)22(20)26/h1-10,12,27H,11,13H2.
What are the key properties of 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 361.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)phenyl]methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).