tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane

C28H33ClN6OSi — CID 140792127

About tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane

tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane (PubChem CID 140792127) has the molecular formula C28H33ClN6OSi and a molecular weight of 533.15 g/mol. Its IUPAC name is tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane
• PubChem CID: 140792127
• Molecular Formula: C28H33ClN6OSi
• Molecular Weight: 533.15 g/mol
• Exact Mass: 532.22
• IUPAC Name: tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane
• SMILES: Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H33ClN6OSi/c1-18-32-33-27-24(17-36-37(6,7)28(2,3)4)31-26(19-8-11-22(29)12-9-19)23-14-20(10-13-25(23)35(18)27)21-15-30-34(5)16-21/h8-16,24H,17H2,1-7H3/t24-/m0/s1
• InChIKey: YZGVTAGVSSTJFZ-DEOSSOPVSA-N
• XLogP: 6.54
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.15
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane (CID 140792127) is tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane is Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane?

The InChIKey is YZGVTAGVSSTJFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33ClN6OSi/c1-18-32-33-27-24(17-36-37(6,7)28(2,3)4)31-26(19-8-11-22(29)12-9-19)23-14-20(10-13-25(23)35(18)27)21-15-30-34(5)16-21/h8-16,24H,17H2,1-7H3/t24-/m0/s1.

What are the key properties of tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane?

tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane has a molecular weight of 533.15 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 140792127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).