tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane

C21H24ClFN2OSi — CID 91747112

IUPACtert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C21H24ClFN2OSi/c1-21(2,3)27(4,5)26-19-13-24-20(15-8-6-7-9-17(15)23)16-12-14(22)10-11-18(16)25-19/h6-12H,13H2,1-5H3
InChIKeyVGOMYOJOFLKKCP-UHFFFAOYSA-N
MW402.97 g/mol
LogP6.38
Rot. Bonds2

About tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane

tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane (PubChem CID 91747112) has the molecular formula C21H24ClFN2OSi and a molecular weight of 402.97 g/mol. Its IUPAC name is tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane
PubChem CID91747112
Molecular FormulaC21H24ClFN2OSi
Molecular Weight402.97 g/mol
Exact Mass402.13
IUPAC Nametert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C21H24ClFN2OSi/c1-21(2,3)27(4,5)26-19-13-24-20(15-8-6-7-9-17(15)23)16-12-14(22)10-11-18(16)25-19/h6-12H,13H2,1-5H3
InChIKeyVGOMYOJOFLKKCP-UHFFFAOYSA-N
XLogP6.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Chloro-2-methoxy-5-phenyl-3H-1,4-benzodiazepine
CID 624942
3H-1,4-Benzodiazepine, 7-chloro-5-phenyl-
CID 27855
7-chloro-5-(2-fluorophenyl)-2-methylthio-3H-1,4-benzodiazepine
CID 15499283
[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy-trimethylsilane
CID 91743850
7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 15499284
7-Chloro-2-methyl-amino-5-phenyl-3h-1,4-benzodiazepine
CID 129733634
CID 13046971
CID 13046971
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepine
CID 14419889
CID 21789016
CID 21789016
2-{[2-Amino-5-chloro-alpha-(2-fluorophenyl)benzylidene]amino}ethanol
CID 23322779
7-chloro-5-(2-fluorophenyl)-N'-methoxy-3H-1,4-benzodiazepine-2-carboximidamide
CID 54253073
N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine
CID 57005308

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane (CID 91747112) is tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane?
The InChIKey is VGOMYOJOFLKKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2OSi/c1-21(2,3)27(4,5)26-19-13-24-20(15-8-6-7-9-17(15)23)16-12-14(22)10-11-18(16)25-19/h6-12H,13H2,1-5H3.
What are the key properties of tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane?
tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane has a molecular weight of 402.97 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy]-dimethylsilane is sourced from PubChem (CID 91747112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).