7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one

C29H42F3NO4Si2 — CID 10507489

About 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one

7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10507489) has the molecular formula C29H42F3NO4Si2 and a molecular weight of 581.82 g/mol. Its IUPAC name is 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

• Compound Name: 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
• PubChem CID: 10507489
• Molecular Formula: C29H42F3NO4Si2
• Molecular Weight: 581.82 g/mol
• Exact Mass: 581.26
• IUPAC Name: 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
• SMILES: CC(C)(C)[Si](C)(C)Oc1cc2c(cc1O[Si](C)(C)C(C)(C)C)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
• InChI: InChI=1S/C29H42F3NO4Si2/c1-26(2,3)38(7,8)36-23-17-20-19-33(25(35)29(30,31)32)16-15-28(13-11-21(34)12-14-28)22(20)18-24(23)37-39(9,10)27(4,5)6/h11-14,17-18H,15-16,19H2,1-10H3
• InChIKey: SAHVWWXKAFSBOA-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.82
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?

The IUPAC name of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (CID 10507489) is 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.

What is the SMILES notation for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?

The canonical SMILES for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is CC(C)(C)[Si](C)(C)Oc1cc2c(cc1O[Si](C)(C)C(C)(C)C)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2.

What is the InChIKey of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?

The InChIKey is SAHVWWXKAFSBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3NO4Si2/c1-26(2,3)38(7,8)36-23-17-20-19-33(25(35)29(30,31)32)16-15-28(13-11-21(34)12-14-28)22(20)18-24(23)37-39(9,10)27(4,5)6/h11-14,17-18H,15-16,19H2,1-10H3.

What are the key properties of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?

7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 581.82 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 10507489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).