2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C30H32ClN5O2Si — CID 144853016

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

2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 144853016) has the molecular formula C30H32ClN5O2Si and a molecular weight of 558.16 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 144853016
• Molecular Formula: C30H32ClN5O2Si
• Molecular Weight: 558.16 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3ccc(C[Si](C)(C)O)cc3)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C30H32ClN5O2Si/c1-5-32-28(37)17-26-30-35-34-19(2)36(30)27-15-12-23(21-8-6-20(7-9-21)18-39(3,4)38)16-25(27)29(33-26)22-10-13-24(31)14-11-22/h6-16,26,38H,5,17-18H2,1-4H3,(H,32,37)/t26-/m0/s1
• InChIKey: FPWQMIZHSDOCBB-SANMLTNESA-N
• XLogP: 5.59
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.16
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 144853016) is 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

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

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3ccc(C[Si](C)(C)O)cc3)ccc2-n2c(C)nnc21.

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

The InChIKey is FPWQMIZHSDOCBB-SANMLTNESA-N. The full InChI is InChI=1S/C30H32ClN5O2Si/c1-5-32-28(37)17-26-30-35-34-19(2)36(30)27-15-12-23(21-8-6-20(7-9-21)18-39(3,4)38)16-25(27)29(33-26)22-10-13-24(31)14-11-22/h6-16,26,38H,5,17-18H2,1-4H3,(H,32,37)/t26-/m0/s1.

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

2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 558.16 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-[4-[[hydroxy(dimethyl)silyl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 144853016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).