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

C24H30F3NO4Si — CID 11798960

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1
InChIInChI=1S/C24H30F3NO4Si/c1-22(2,3)33(5,6)32-20-13-16-15-28(21(30)24(25,26)27)12-11-23(9-7-17(29)8-10-23)18(16)14-19(20)31-4/h7-10,13-14H,11-12,15H2,1-6H3
InChIKeyCQQHDKMFDSVBKO-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.31
Rot. Bonds3

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

8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 11798960) has the molecular formula C24H30F3NO4Si and a molecular weight of 481.59 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID11798960
Molecular FormulaC24H30F3NO4Si
Molecular Weight481.59 g/mol
Exact Mass481.19
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1
InChIInChI=1S/C24H30F3NO4Si/c1-22(2,3)33(5,6)32-20-13-16-15-28(21(30)24(25,26)27)12-11-23(9-7-17(29)8-10-23)18(16)14-19(20)31-4/h7-10,13-14H,11-12,15H2,1-6H3
InChIKeyCQQHDKMFDSVBKO-UHFFFAOYSA-N
XLogP5.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (CID 11798960) is 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-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 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is CQQHDKMFDSVBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO4Si/c1-22(2,3)33(5,6)32-20-13-16-15-28(21(30)24(25,26)27)12-11-23(9-7-17(29)8-10-23)18(16)14-19(20)31-4/h7-10,13-14H,11-12,15H2,1-6H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-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 481.59 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-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 11798960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).