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

C30H25BrClN5O3 — CID 90364420

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

N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 90364420) has the molecular formula C30H25BrClN5O3 and a molecular weight of 618.92 g/mol. Its IUPAC name is N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• PubChem CID: 90364420
• Molecular Formula: C30H25BrClN5O3
• Molecular Weight: 618.92 g/mol
• Exact Mass: 617.08
• IUPAC Name: N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cc3ccc(Br)cc3o1)c1nnc(C)n1-2
• InChI: InChI=1S/C30H25BrClN5O3/c1-17-35-36-30-25(16-28(38)33-12-11-23-13-19-3-6-20(31)14-27(19)40-23)34-29(18-4-7-21(32)8-5-18)24-15-22(39-2)9-10-26(24)37(17)30/h3-10,13-15,25H,11-12,16H2,1-2H3,(H,33,38)/t25-/m0/s1
• InChIKey: QOYIKXYXGIKISG-VWLOTQADSA-N
• XLogP: 6.39
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.92
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 90364420) is N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

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

The canonical SMILES for N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1cc3ccc(Br)cc3o1)c1nnc(C)n1-2.

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

The InChIKey is QOYIKXYXGIKISG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H25BrClN5O3/c1-17-35-36-30-25(16-28(38)33-12-11-23-13-19-3-6-20(31)14-27(19)40-23)34-29(18-4-7-21(32)8-5-18)24-15-22(39-2)9-10-26(24)37(17)30/h3-10,13-15,25H,11-12,16H2,1-2H3,(H,33,38)/t25-/m0/s1.

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

N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 618.92 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-bromo-1-benzofuran-2-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 90364420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).