N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide

C30H32ClN5O3Si — CID 123592597

About N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide

N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide (PubChem CID 123592597) has the molecular formula C30H32ClN5O3Si and a molecular weight of 574.16 g/mol. Its IUPAC name is N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide
• PubChem CID: 123592597
• Molecular Formula: C30H32ClN5O3Si
• Molecular Weight: 574.16 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide
• SMILES: Cc1nnc2n1-c1ccc(OCCCCNC(=O)c3ccc([Si](C)(C)O)cc3)cc1C(c1ccc(Cl)cc1)=NC2
• InChI: InChI=1S/C30H32ClN5O3Si/c1-20-34-35-28-19-33-29(21-6-10-23(31)11-7-21)26-18-24(12-15-27(26)36(20)28)39-17-5-4-16-32-30(37)22-8-13-25(14-9-22)40(2,3)38/h6-15,18,38H,4-5,16-17,19H2,1-3H3,(H,32,37)
• InChIKey: QYNYJXFFWYJHTN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide?

The IUPAC name of N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide (CID 123592597) is N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide.

What is the SMILES notation for N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide?

The canonical SMILES for N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide is Cc1nnc2n1-c1ccc(OCCCCNC(=O)c3ccc([Si](C)(C)O)cc3)cc1C(c1ccc(Cl)cc1)=NC2.

What is the InChIKey of N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide?

The InChIKey is QYNYJXFFWYJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3Si/c1-20-34-35-28-19-33-29(21-6-10-23(31)11-7-21)26-18-24(12-15-27(26)36(20)28)39-17-5-4-16-32-30(37)22-8-13-25(14-9-22)40(2,3)38/h6-15,18,38H,4-5,16-17,19H2,1-3H3,(H,32,37).

What are the key properties of N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide?

N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide has a molecular weight of 574.16 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-4-[hydroxy(dimethyl)silyl]benzamide is sourced from PubChem (CID 123592597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).