[4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane

C26H35BrN4OSSi — CID 136640201

About [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane

[4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 136640201) has the molecular formula C26H35BrN4OSSi and a molecular weight of 559.65 g/mol. Its IUPAC name is [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 136640201
• Molecular Formula: C26H35BrN4OSSi
• Molecular Weight: 559.65 g/mol
• Exact Mass: 558.15
• IUPAC Name: [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: Cc1cc(Br)ccc1C1SCC(CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/C26H35BrN4OSSi/c1-17-14-18(27)11-12-20(17)24-22-23(21-10-8-9-13-28-21)30-31(5)25(22)29-19(16-33-24)15-32-34(6,7)26(2,3)4/h8-14,19,24,29H,15-16H2,1-7H3
• InChIKey: XSKXZOCUUZILOL-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	7.19
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 [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane (CID 136640201) is [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane is Cc1cc(Br)ccc1C1SCC(CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C.

What is the InChIKey of [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is XSKXZOCUUZILOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN4OSSi/c1-17-14-18(27)11-12-20(17)24-22-23(21-10-8-9-13-28-21)30-31(5)25(22)29-19(16-33-24)15-32-34(6,7)26(2,3)4/h8-14,19,24,29H,15-16H2,1-7H3.

What are the key properties of [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane?

[4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 559.65 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-7-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 136640201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).