8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C22H23F3N2OSi — CID 140800928

IUPAC8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(C#C[Si](C)(C)C)c1)N2
InChIInChI=1S/C22H23F3N2OSi/c1-14-10-19-20(12-17(14)22(23,24)25)27-21(28)13-18(26-19)16-7-5-6-15(11-16)8-9-29(2,3)4/h5-7,10-12,18,26H,13H2,1-4H3,(H,27,28)
InChIKeyIYFQJRIILDLLFE-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.74
Rot. Bonds1

About 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 140800928) has the molecular formula C22H23F3N2OSi and a molecular weight of 416.52 g/mol. Its IUPAC name is 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID140800928
Molecular FormulaC22H23F3N2OSi
Molecular Weight416.52 g/mol
Exact Mass416.15
IUPAC Name8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(C#C[Si](C)(C)C)c1)N2
InChIInChI=1S/C22H23F3N2OSi/c1-14-10-19-20(12-17(14)22(23,24)25)27-21(28)13-18(26-19)16-7-5-6-15(11-16)8-9-29(2,3)4/h5-7,10-12,18,26H,13H2,1-4H3,(H,27,28)
InChIKeyIYFQJRIILDLLFE-UHFFFAOYSA-N
XLogP5.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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US10206931, Example 265
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US9969726, Example 155B
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US10597367, Example 154
CID 155295537
US10206931, Example 236
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(4R)-6-(3,4-dimethylphenyl)-
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7-[4-(Trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
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2-[2,4-bis(trifluoromethyl)phenyl]-N-[1,5-di(propan-2-yl)-3,4-dihydro-2H-1,5-benzodiazepin-3-yl]acetamide
CID 21472104
2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1,5-di(propan-2-yl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
CID 21472111
2-[2,4-bis(trifluoromethyl)phenyl]-N-[4-oxo-1-propan-2-yl-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]acetamide
CID 21472113
10-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
CID 53240926

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 140800928) is 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(C#C[Si](C)(C)C)c1)N2.
What is the InChIKey of 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is IYFQJRIILDLLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2OSi/c1-14-10-19-20(12-17(14)22(23,24)25)27-21(28)13-18(26-19)16-7-5-6-15(11-16)8-9-29(2,3)4/h5-7,10-12,18,26H,13H2,1-4H3,(H,27,28).
What are the key properties of 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 416.52 g/mol, XLogP of 5.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(trifluoromethyl)-2-[3-(2-trimethylsilylethynyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 140800928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).