2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H22FNO2 — CID 2857276

IUPAC2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C27H22FNO2/c28-21-13-11-18(12-14-21)17-29-26(30)24-22(19-7-3-1-4-8-19)15-16-23(25(24)27(29)31)20-9-5-2-6-10-20/h1-16,22-25H,17H2
InChIKeyJTDNFYAOHPSUBJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.06
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2857276) has the molecular formula C27H22FNO2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2857276
Molecular FormulaC27H22FNO2
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C27H22FNO2/c28-21-13-11-18(12-14-21)17-29-26(30)24-22(19-7-3-1-4-8-19)15-16-23(25(24)27(29)31)20-9-5-2-6-10-20/h1-16,22-25H,17H2
InChIKeyJTDNFYAOHPSUBJ-UHFFFAOYSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-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 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2857276) is 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JTDNFYAOHPSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO2/c28-21-13-11-18(12-14-21)17-29-26(30)24-22(19-7-3-1-4-8-19)15-16-23(25(24)27(29)31)20-9-5-2-6-10-20/h1-16,22-25H,17H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 411.48 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2857276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).