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

C16H12FNO3 — CID 118732915

IUPAC6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O
InChIInChI=1S/C16H12FNO3/c17-13-4-1-10(2-5-13)7-11-3-6-14-12(8-11)9-15(19)18(21)16(14)20/h1-6,8,21H,7,9H2
InChIKeyYKPACIUDZAYGDQ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.33
Rot. Bonds2

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

6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 118732915) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID118732915
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O
InChIInChI=1S/C16H12FNO3/c17-13-4-1-10(2-5-13)7-11-3-6-14-12(8-11)9-15(19)18(21)16(14)20/h1-6,8,21H,7,9H2
InChIKeyYKPACIUDZAYGDQ-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (CID 118732915) is 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is YKPACIUDZAYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-13-4-1-10(2-5-13)7-11-3-6-14-12(8-11)9-15(19)18(21)16(14)20/h1-6,8,21H,7,9H2.
What are the key properties of 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 285.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).