7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C38H39F3N4O3Si — CID 164835560

About 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164835560) has the molecular formula C38H39F3N4O3Si and a molecular weight of 684.83 g/mol. Its IUPAC name is 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 164835560
• Molecular Formula: C38H39F3N4O3Si
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.27
• IUPAC Name: 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: Cc1ccnc(CN2CCOc3c(cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C38H39F3N4O3Si/c1-26-16-17-42-28(20-26)23-45-18-19-47-34-31(33-24-44(5)43-35(33)38(39,40)41)21-27(22-32(34)36(45)46)25-48-49(37(2,3)4,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-17,20-22,24H,18-19,23,25H2,1-5H3
• InChIKey: SGXYLNXMMUDXSN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
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 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164835560) is 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccnc(CN2CCOc3c(cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is SGXYLNXMMUDXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N4O3Si/c1-26-16-17-42-28(20-26)23-45-18-19-47-34-31(33-24-44(5)43-35(33)38(39,40)41)21-27(22-32(34)36(45)46)25-48-49(37(2,3)4,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-17,20-22,24H,18-19,23,25H2,1-5H3.

What are the key properties of 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?

7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 684.83 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164835560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).