3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C22H26Cl2N2O2Si — CID 91747138

About 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 91747138) has the molecular formula C22H26Cl2N2O2Si and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
• PubChem CID: 91747138
• Molecular Formula: C22H26Cl2N2O2Si
• Molecular Weight: 449.45 g/mol
• Exact Mass: 448.11
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
• SMILES: CN1C(=O)C(O[Si](C)(C)C(C)(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C22H26Cl2N2O2Si/c1-22(2,3)29(5,6)28-20-21(27)26(4)18-12-11-14(23)13-16(18)19(25-20)15-9-7-8-10-17(15)24/h7-13,20H,1-6H3
• InChIKey: SIFPRRIUYFNISL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 91747138) is 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(O[Si](C)(C)C(C)(C)C)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?

The InChIKey is SIFPRRIUYFNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2Si/c1-22(2,3)29(5,6)28-20-21(27)26(4)18-12-11-14(23)13-16(18)19(25-20)15-9-7-8-10-17(15)24/h7-13,20H,1-6H3.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?

3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 449.45 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 91747138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).