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

C16H11F2NO3 — CID 118732919

IUPAC6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(F)cc3F)ccc2C(=O)N1O
InChIInChI=1S/C16H11F2NO3/c17-12-3-2-10(14(18)8-12)5-9-1-4-13-11(6-9)7-15(20)19(22)16(13)21/h1-4,6,8,22H,5,7H2
InChIKeyRZPAXWYQFKRWJC-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.47
Rot. Bonds2

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

6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 118732919) has the molecular formula C16H11F2NO3 and a molecular weight of 303.26 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID118732919
Molecular FormulaC16H11F2NO3
Molecular Weight303.26 g/mol
Exact Mass303.07
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(F)cc3F)ccc2C(=O)N1O
InChIInChI=1S/C16H11F2NO3/c17-12-3-2-10(14(18)8-12)5-9-1-4-13-11(6-9)7-15(20)19(22)16(13)21/h1-4,6,8,22H,5,7H2
InChIKeyRZPAXWYQFKRWJC-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.47
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-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione (CID 118732919) is 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cc3ccc(F)cc3F)ccc2C(=O)N1O.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is RZPAXWYQFKRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3/c17-12-3-2-10(14(18)8-12)5-9-1-4-13-11(6-9)7-15(20)19(22)16(13)21/h1-4,6,8,22H,5,7H2.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione?
6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 303.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).