8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate

C39H34Br2N8O2 — CID 158741247

About 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate

8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate (PubChem CID 158741247) has the molecular formula C39H34Br2N8O2 and a molecular weight of 806.56 g/mol. Its IUPAC name is 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate.

Molecular Properties

• Compound Name: 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate
• PubChem CID: 158741247
• Molecular Formula: C39H34Br2N8O2
• Molecular Weight: 806.56 g/mol
• Exact Mass: 804.12
• IUPAC Name: 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate
• SMILES: COC(=O)C(C)CC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
• InChI: InChI=1S/C22H21BrN4O2.C17H13BrN4/c1-13(22(28)29-3)10-18-21-25-12-14(2)27(21)19-8-7-15(23)11-16(19)20(26-18)17-6-4-5-9-24-17;1-11-9-20-16-10-21-17(14-4-2-3-7-19-14)13-8-12(18)5-6-15(13)22(11)16/h4-9,11-13,18H,10H2,1-3H3;2-9H,10H2,1H3
• InChIKey: IMIAWOLXFGUXLG-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 112.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.56
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate?

The IUPAC name of 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate (CID 158741247) is 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate.

What is the SMILES notation for 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate?

The canonical SMILES for 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate is COC(=O)C(C)CC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2.

What is the InChIKey of 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate?

The InChIKey is IMIAWOLXFGUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2.C17H13BrN4/c1-13(22(28)29-3)10-18-21-25-12-14(2)27(21)19-8-7-15(23)11-16(19)20(26-18)17-6-4-5-9-24-17;1-11-9-20-16-10-21-17(14-4-2-3-7-19-14)13-8-12(18)5-6-15(13)22(11)16/h4-9,11-13,18H,10H2,1-3H3;2-9H,10H2,1H3.

What are the key properties of 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate?

8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate has a molecular weight of 806.56 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate is sourced from PubChem (CID 158741247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).