2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione

C16H10FNO3 — CID 11680763

IUPAC2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H10FNO3/c17-11-7-5-10(6-8-11)9-18-15(20)13-4-2-1-3-12(13)14(19)16(18)21/h1-8H,9H2
InChIKeyXFTAXSAPJPVWNZ-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.19
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione

2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione (PubChem CID 11680763) has the molecular formula C16H10FNO3 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione
PubChem CID11680763
Molecular FormulaC16H10FNO3
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione
SMILESO=C1C(=O)N(Cc2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C16H10FNO3/c17-11-7-5-10(6-8-11)9-18-15(20)13-4-2-1-3-12(13)14(19)16(18)21/h1-8H,9H2
InChIKeyXFTAXSAPJPVWNZ-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isoquinoline-1,3,4-trione
CID 10640
2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882
2-Phenethylisoquinoline-1,3,4-trione
CID 11652039
7,12-Dihydrophthalazino[2,3-b]phthalazine-5,14-dione
CID 576025
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437062
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-(4-fluoro-phenyl)-methanone
CID 1437837
2-(2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 243038

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione (CID 11680763) is 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione is O=C1C(=O)N(Cc2ccc(F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione?
The InChIKey is XFTAXSAPJPVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3/c17-11-7-5-10(6-8-11)9-18-15(20)13-4-2-1-3-12(13)14(19)16(18)21/h1-8H,9H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione?
2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione has a molecular weight of 283.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]isoquinoline-1,3,4-trione is sourced from PubChem (CID 11680763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).