3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C43H30N6O4 — CID 21065276

About 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 21065276) has the molecular formula C43H30N6O4 and a molecular weight of 694.75 g/mol. Its IUPAC name is 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
• PubChem CID: 21065276
• Molecular Formula: C43H30N6O4
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.23
• IUPAC Name: 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
• SMILES: C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2
• InChI: InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2
• InChIKey: NESUAJPAOMXMJC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 112.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

The IUPAC name of 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 21065276) is 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

What is the SMILES notation for 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

The canonical SMILES for 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C)ccc3-4)ncn1-2.

What is the InChIKey of 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

The InChIKey is NESUAJPAOMXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N6O4/c1-3-28-16-18-34-32(22-28)38(30-12-7-5-8-13-30)44-24-36-40(46-26-48(34)36)42(50)52-20-11-21-53-43(51)41-37-25-45-39(31-14-9-6-10-15-31)33-23-29(4-2)17-19-35(33)49(37)27-47-41/h1-2,5-10,12-19,22-23,26-27H,11,20-21,24-25H2.

What are the key properties of 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 694.75 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 21065276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).