6-[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

C23H28F3NO3Si — CID 10527589

IUPAC6-[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
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C23H28F3NO3Si/c1-21(2,3)31(4,5)30-18-8-6-7-16-15-27(20(29)23(24,25)26)14-13-22(19(16)18)11-9-17(28)10-12-22/h6-12H,13-15H2,1-5H3
InChIKeyCYCSXWVYUQNBSH-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.30
Rot. Bonds2

About 6-[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

6-[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 10527589) has the molecular formula C23H28F3NO3Si and a molecular weight of 451.56 g/mol. Its IUPAC name is 6-[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 Name6-[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 CID10527589
Molecular FormulaC23H28F3NO3Si
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name6-[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
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C23H28F3NO3Si/c1-21(2,3)31(4,5)30-18-8-6-7-16-15-27(20(29)23(24,25)26)14-13-22(19(16)18)11-9-17(28)10-12-22/h6-12H,13-15H2,1-5H3
InChIKeyCYCSXWVYUQNBSH-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[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 6-[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 10527589) is 6-[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 6-[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 6-[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)Oc1cccc2c1C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 6-[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 CYCSXWVYUQNBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3Si/c1-21(2,3)31(4,5)30-18-8-6-7-16-15-27(20(29)23(24,25)26)14-13-22(19(16)18)11-9-17(28)10-12-22/h6-12H,13-15H2,1-5H3.
What are the key properties of 6-[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?
6-[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 451.56 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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 10527589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).