2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate

C26H27ClN4O5 — CID 118437945

About 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate

2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate (PubChem CID 118437945) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

• Compound Name: 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate
• PubChem CID: 118437945
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate
• SMILES: Cc1nnc2n1-c1ccc(C(=O)OCCOC3CCCCO3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CO
• InChI: InChI=1S/C26H27ClN4O5/c1-16-29-30-25-21(15-32)28-24(17-5-8-19(27)9-6-17)20-14-18(7-10-22(20)31(16)25)26(33)36-13-12-35-23-4-2-3-11-34-23/h5-10,14,21,23,32H,2-4,11-13,15H2,1H3/t21-,23?/m0/s1
• InChIKey: CPABQTVTJWZRCZ-BBQAJUCSSA-N
• XLogP: 3.81
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate?

The IUPAC name of 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate (CID 118437945) is 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate.

What is the SMILES notation for 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate?

The canonical SMILES for 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate is Cc1nnc2n1-c1ccc(C(=O)OCCOC3CCCCO3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CO.

What is the InChIKey of 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate?

The InChIKey is CPABQTVTJWZRCZ-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-16-29-30-25-21(15-32)28-24(17-5-8-19(27)9-6-17)20-14-18(7-10-22(20)31(16)25)26(33)36-13-12-35-23-4-2-3-11-34-23/h5-10,14,21,23,32H,2-4,11-13,15H2,1H3/t21-,23?/m0/s1.

What are the key properties of 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate?

2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate has a molecular weight of 510.98 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxan-2-yloxy)ethyl (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 118437945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).