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

C28H26ClN5O2 — CID 67193994

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

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 67193994) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 67193994
• Molecular Formula: C28H26ClN5O2
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.18
• IUPAC Name: 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCc1ccccc1)c1nnc(C)n1-2
• InChI: InChI=1S/C28H26ClN5O2/c1-18-32-33-28-24(17-26(35)30-15-14-19-6-4-3-5-7-19)31-27(20-8-10-21(29)11-9-20)23-16-22(36-2)12-13-25(23)34(18)28/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,35)
• InChIKey: GDAVKGNBVJTXHK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide (CID 67193994) is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCc1ccccc1)c1nnc(C)n1-2.

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

The InChIKey is GDAVKGNBVJTXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-18-32-33-28-24(17-26(35)30-15-14-19-6-4-3-5-7-19)31-27(20-8-10-21(29)11-9-20)23-16-22(36-2)12-13-25(23)34(18)28/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,35).

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

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 500.00 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 67193994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).