2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

C25H24ClN7O2 — CID 52935485

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 52935485) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
• PubChem CID: 52935485
• Molecular Formula: C25H24ClN7O2
• Molecular Weight: 489.97 g/mol
• Exact Mass: 489.17
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cnc[nH]1)c1nnc(C)n1-2
• InChI: InChI=1S/C25H24ClN7O2/c1-15-31-32-25-21(12-23(34)28-10-9-18-13-27-14-29-18)30-24(16-3-5-17(26)6-4-16)20-11-19(35-2)7-8-22(20)33(15)25/h3-8,11,13-14,21H,9-10,12H2,1-2H3,(H,27,29)(H,28,34)/t21-/m0/s1
• InChIKey: YBATYEFSMWQDOX-NRFANRHFSA-N
• XLogP: 3.60
• TPSA: 110.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.97
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 52935485) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cnc[nH]1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

The InChIKey is YBATYEFSMWQDOX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-15-31-32-25-21(12-23(34)28-10-9-18-13-27-14-29-18)30-24(16-3-5-17(26)6-4-16)20-11-19(35-2)7-8-22(20)33(15)25/h3-8,11,13-14,21H,9-10,12H2,1-2H3,(H,27,29)(H,28,34)/t21-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 489.97 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 52935485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).