(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide

C28H36ClN5O2Si — CID 146930565

About (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide

(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide (PubChem CID 146930565) has the molecular formula C28H36ClN5O2Si and a molecular weight of 538.17 g/mol. Its IUPAC name is (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide
• PubChem CID: 146930565
• Molecular Formula: C28H36ClN5O2Si
• Molecular Weight: 538.17 g/mol
• Exact Mass: 537.23
• IUPAC Name: (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide
• SMILES: CCCNC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CO[Si](C)(C)C(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C28H36ClN5O2Si/c1-8-15-30-27(35)20-11-14-24-22(16-20)25(19-9-12-21(29)13-10-19)31-23(26-33-32-18(2)34(24)26)17-36-37(6,7)28(3,4)5/h9-14,16,23H,8,15,17H2,1-7H3,(H,30,35)/t23-/m0/s1
• InChIKey: AEXXAROTDHMCBA-QHCPKHFHSA-N
• XLogP: 6.28
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.17
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

The IUPAC name of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide (CID 146930565) is (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide.

What is the SMILES notation for (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

The canonical SMILES for (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide is CCCNC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CO[Si](C)(C)C(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

The InChIKey is AEXXAROTDHMCBA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36ClN5O2Si/c1-8-15-30-27(35)20-11-14-24-22(16-20)25(19-9-12-21(29)13-10-19)31-23(26-33-32-18(2)34(24)26)17-36-37(6,7)28(3,4)5/h9-14,16,23H,8,15,17H2,1-7H3,(H,30,35)/t23-/m0/s1.

What are the key properties of (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide has a molecular weight of 538.17 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide is sourced from PubChem (CID 146930565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).