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

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

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide (PubChem CID 123176293) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 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-(4-methylpentyl)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-(4-methylpentyl)acetamide
PubChem CID	123176293
Molecular Formula	C26H30ClN5O2
Molecular Weight	480.01 g/mol
Exact Mass	479.21
IUPAC Name	2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide
SMILES	COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCC(C)C)c1nnc(C)n1-2
InChI	InChI=1S/C26H30ClN5O2/c1-16(2)6-5-13-28-24(33)15-22-26-31-30-17(3)32(26)23-12-11-20(34-4)14-21(23)25(29-22)18-7-9-19(27)10-8-18/h7-12,14,16,22H,5-6,13,15H2,1-4H3,(H,28,33)
InChIKey	BJPANQXSKWRBHB-UHFFFAOYSA-N
XLogP	5.07
TPSA	81.40 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-(4-methylpentyl)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-(4-methylpentyl)acetamide (CID 123176293) is 2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)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-(4-methylpentyl)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-(4-methylpentyl)acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCC(C)C)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-(4-methylpentyl)acetamide?

The InChIKey is BJPANQXSKWRBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-16(2)6-5-13-28-24(33)15-22-26-31-30-17(3)32(26)23-12-11-20(34-4)14-21(23)25(29-22)18-7-9-19(27)10-8-18/h7-12,14,16,22H,5-6,13,15H2,1-4H3,(H,28,33).

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-(4-methylpentyl)acetamide?

2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide has a molecular weight of 480.01 g/mol, XLogP of 5.07, 8 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-(4-methylpentyl)acetamide is sourced from PubChem (CID 123176293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).