[8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite

C24H25IN6O3 — CID 118319832

About [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite

[8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite (PubChem CID 118319832) has the molecular formula C24H25IN6O3 and a molecular weight of 572.41 g/mol. Its IUPAC name is [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite.

Molecular Properties

• Compound Name: [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite
• PubChem CID: 118319832
• Molecular Formula: C24H25IN6O3
• Molecular Weight: 572.41 g/mol
• Exact Mass: 572.10
• IUPAC Name: [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite
• SMILES: CNC(=O)N1N=C(c2ccc(N(C)c3nccn3C)cc2)c2cc(OC)c(OI)cc2C=C1C
• InChI: InChI=1S/C24H25IN6O3/c1-15-12-17-13-21(34-25)20(33-5)14-19(17)22(28-31(15)24(32)26-2)16-6-8-18(9-7-16)30(4)23-27-10-11-29(23)3/h6-14H,1-5H3,(H,26,32)
• InChIKey: JQARWDNPMZGLAV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 84.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.41
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite?

The IUPAC name of [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite (CID 118319832) is [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite.

What is the SMILES notation for [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite?

The canonical SMILES for [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite is CNC(=O)N1N=C(c2ccc(N(C)c3nccn3C)cc2)c2cc(OC)c(OI)cc2C=C1C.

What is the InChIKey of [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite?

The InChIKey is JQARWDNPMZGLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN6O3/c1-15-12-17-13-21(34-25)20(33-5)14-19(17)22(28-31(15)24(32)26-2)16-6-8-18(9-7-16)30(4)23-27-10-11-29(23)3/h6-14H,1-5H3,(H,26,32).

What are the key properties of [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite?

[8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite has a molecular weight of 572.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-methoxy-4-methyl-3-(methylcarbamoyl)-1-[4-[methyl-(1-methylimidazol-2-yl)amino]phenyl]-2,3-benzodiazepin-7-yl] hypoiodite is sourced from PubChem (CID 118319832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).