N-[2-(2-bromoquinolin-7-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

C31H26BrClN6O2 — CID 89426514

About N-[2-(2-bromoquinolin-7-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-(2-bromoquinolin-7-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 89426514) has the molecular formula C31H26BrClN6O2 and a molecular weight of 629.95 g/mol. Its IUPAC name is N-[2-(2-bromoquinolin-7-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-(2-bromoquinolin-7-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: 89426514
• Molecular Formula: C31H26BrClN6O2
• Molecular Weight: 629.95 g/mol
• Exact Mass: 628.10
• IUPAC Name: N-[2-(2-bromoquinolin-7-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)NCCc1ccc3ccc(Br)nc3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H26BrClN6O2/c1-18-37-38-31-26(17-29(40)34-14-13-19-3-4-20-7-12-28(32)35-25(20)15-19)36-30(21-5-8-22(33)9-6-21)24-16-23(41-2)10-11-27(24)39(18)31/h3-12,15-16,26H,13-14,17H2,1-2H3,(H,34,40)/t26-/m0/s1
• InChIKey: CBAFWNWQDRMTNV-SANMLTNESA-N
• XLogP: 6.19
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.95
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoquinolin-7-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-(2-bromoquinolin-7-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 89426514) is N-[2-(2-bromoquinolin-7-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-(2-bromoquinolin-7-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-(2-bromoquinolin-7-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)NCCc1ccc3ccc(Br)nc3c1)c1nnc(C)n1-2.

What is the InChIKey of N-[2-(2-bromoquinolin-7-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 CBAFWNWQDRMTNV-SANMLTNESA-N. The full InChI is InChI=1S/C31H26BrClN6O2/c1-18-37-38-31-26(17-29(40)34-14-13-19-3-4-20-7-12-28(32)35-25(20)15-19)36-30(21-5-8-22(33)9-6-21)24-16-23(41-2)10-11-27(24)39(18)31/h3-12,15-16,26H,13-14,17H2,1-2H3,(H,34,40)/t26-/m0/s1.

What are the key properties of N-[2-(2-bromoquinolin-7-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-(2-bromoquinolin-7-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 629.95 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-bromoquinolin-7-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 89426514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).