2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione

C23H15FN6O4 — CID 22914229

About 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione

2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 22914229) has the molecular formula C23H15FN6O4 and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione
• PubChem CID: 22914229
• Molecular Formula: C23H15FN6O4
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione
• SMILES: CN1Cc2c(-c3nnc(CN4C(=O)c5ccccc5C4=O)o3)ncn2-c2ccc(F)cc2C1=O
• InChI: InChI=1S/C23H15FN6O4/c1-28-9-17-19(25-11-30(17)16-7-6-12(24)8-15(16)21(28)31)20-27-26-18(34-20)10-29-22(32)13-4-2-3-5-14(13)23(29)33/h2-8,11H,9-10H2,1H3
• InChIKey: AQVLQLPAGHAGLL-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 114.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione (CID 22914229) is 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione is CN1Cc2c(-c3nnc(CN4C(=O)c5ccccc5C4=O)o3)ncn2-c2ccc(F)cc2C1=O.

What is the InChIKey of 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione?

The InChIKey is AQVLQLPAGHAGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN6O4/c1-28-9-17-19(25-11-30(17)16-7-6-12(24)8-15(16)21(28)31)20-27-26-18(34-20)10-29-22(32)13-4-2-3-5-14(13)23(29)33/h2-8,11H,9-10H2,1H3.

What are the key properties of 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione?

2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 458.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22914229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).