[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone

C46H34F2N8O2 — CID 89183561

About [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone

[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone (PubChem CID 89183561) has the molecular formula C46H34F2N8O2 and a molecular weight of 768.83 g/mol. Its IUPAC name is [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone
• PubChem CID: 89183561
• Molecular Formula: C46H34F2N8O2
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.28
• IUPAC Name: [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone
• SMILES: C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)N3CCN(C(=O)c4ncn5c4[C@H](C)N=C(c4ccccc4F)c4cc(C#C)ccc4-5)CC3)ncn1-2
• InChI: InChI=1S/C46H34F2N8O2/c1-5-29-15-17-37-33(23-29)39(31-11-7-9-13-35(31)47)51-27(3)43-41(49-25-55(37)43)45(57)53-19-21-54(22-20-53)46(58)42-44-28(4)52-40(32-12-8-10-14-36(32)48)34-24-30(6-2)16-18-38(34)56(44)26-50-42/h1-2,7-18,23-28H,19-22H2,3-4H3/t27-,28-/m0/s1
• InChIKey: WQNZUMYPGQMSHS-NSOVKSMOSA-N
• XLogP: 6.72
• TPSA: 100.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone?

The IUPAC name of [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone (CID 89183561) is [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone.

What is the SMILES notation for [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone?

The canonical SMILES for [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone is C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)N3CCN(C(=O)c4ncn5c4[C@H](C)N=C(c4ccccc4F)c4cc(C#C)ccc4-5)CC3)ncn1-2.

What is the InChIKey of [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone?

The InChIKey is WQNZUMYPGQMSHS-NSOVKSMOSA-N. The full InChI is InChI=1S/C46H34F2N8O2/c1-5-29-15-17-37-33(23-29)39(31-11-7-9-13-35(31)47)51-27(3)43-41(49-25-55(37)43)45(57)53-19-21-54(22-20-53)46(58)42-44-28(4)52-40(32-12-8-10-14-36(32)48)34-24-30(6-2)16-18-38(34)56(44)26-50-42/h1-2,7-18,23-28H,19-22H2,3-4H3/t27-,28-/m0/s1.

What are the key properties of [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone?

[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone has a molecular weight of 768.83 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone is sourced from PubChem (CID 89183561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).