6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one

C24H25ClN4O2 — CID 123677554

About 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one

6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one (PubChem CID 123677554) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one.

Molecular Properties

• Compound Name: 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
• PubChem CID: 123677554
• Molecular Formula: C24H25ClN4O2
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.17
• IUPAC Name: 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CCCCC(C)=O)c1nnc(C)n1-2
• InChI: InChI=1S/C24H25ClN4O2/c1-15(30)6-4-5-7-21-24-28-27-16(2)29(24)22-13-12-19(31-3)14-20(22)23(26-21)17-8-10-18(25)11-9-17/h8-14,21H,4-7H2,1-3H3
• InChIKey: QICNZURQVTZADI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 69.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one?

The IUPAC name of 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one (CID 123677554) is 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one.

What is the SMILES notation for 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one?

The canonical SMILES for 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CCCCC(C)=O)c1nnc(C)n1-2.

What is the InChIKey of 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one?

The InChIKey is QICNZURQVTZADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-15(30)6-4-5-7-21-24-28-27-16(2)29(24)22-13-12-19(31-3)14-20(22)23(26-21)17-8-10-18(25)11-9-17/h8-14,21H,4-7H2,1-3H3.

What are the key properties of 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one?

6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one has a molecular weight of 436.94 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one is sourced from PubChem (CID 123677554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).