2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione

C32H20FN5O2 — CID 22164790

About 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione

2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 22164790) has the molecular formula C32H20FN5O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 22164790
• Molecular Formula: C32H20FN5O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione
• SMILES: Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1F)=NC2
• InChI: InChI=1S/C32H20FN5O2/c1-19-35-36-28-18-34-30(22-10-2-3-13-26(22)33)25-17-20(14-15-27(25)38(19)28)7-6-16-37-31(39)23-11-4-8-21-9-5-12-24(29(21)23)32(37)40/h2-5,8-15,17H,16,18H2,1H3
• InChIKey: NFBYVCBCJMAQQH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 80.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione (CID 22164790) is 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione is Cc1nnc2n1-c1ccc(C#CCN3C(=O)c4cccc5cccc(c45)C3=O)cc1C(c1ccccc1F)=NC2.

What is the InChIKey of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is NFBYVCBCJMAQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN5O2/c1-19-35-36-28-18-34-30(22-10-2-3-13-26(22)33)25-17-20(14-15-27(25)38(19)28)7-6-16-37-31(39)23-11-4-8-21-9-5-12-24(29(21)23)32(37)40/h2-5,8-15,17H,16,18H2,1H3.

What are the key properties of 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione?

2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 525.54 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 22164790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).