[4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate

C24H22Br2N4O5 — CID 155453149

About [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate

[4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate (PubChem CID 155453149) has the molecular formula C24H22Br2N4O5 and a molecular weight of 606.27 g/mol. Its IUPAC name is [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate.

Molecular Properties

• Compound Name: [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate
• PubChem CID: 155453149
• Molecular Formula: C24H22Br2N4O5
• Molecular Weight: 606.27 g/mol
• Exact Mass: 604.00
• IUPAC Name: [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate
• SMILES: COC(=O)OCOCC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(Br)cc2-n2c(C)cnc21
• InChI: InChI=1S/C24H22Br2N4O5/c1-14-11-28-23-20(7-6-15(31)12-34-13-35-24(32)33-2)29-22(19-5-3-4-8-27-19)16-9-17(25)18(26)10-21(16)30(14)23/h3-5,8-11,20H,6-7,12-13H2,1-2H3/t20-/m0/s1
• InChIKey: AKQYHBIDIWCTCW-FQEVSTJZSA-N
• XLogP: 5.10
• TPSA: 104.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.27
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate?

The IUPAC name of [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate (CID 155453149) is [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate.

What is the SMILES notation for [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate?

The canonical SMILES for [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate is COC(=O)OCOCC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(Br)cc2-n2c(C)cnc21.

What is the InChIKey of [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate?

The InChIKey is AKQYHBIDIWCTCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22Br2N4O5/c1-14-11-28-23-20(7-6-15(31)12-34-13-35-24(32)33-2)29-22(19-5-3-4-8-27-19)16-9-17(25)18(26)10-21(16)30(14)23/h3-5,8-11,20H,6-7,12-13H2,1-2H3/t20-/m0/s1.

What are the key properties of [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate?

[4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate has a molecular weight of 606.27 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate is sourced from PubChem (CID 155453149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).