(7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane

C21H25BrN2OSi — CID 91747135

IUPAC(7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C21H25BrN2OSi/c1-21(2,3)26(4,5)25-19-14-23-20(15-9-7-6-8-10-15)17-13-16(22)11-12-18(17)24-19/h6-13H,14H2,1-5H3
InChIKeyVSLHHXPOQOCSPU-UHFFFAOYSA-N
MW429.43 g/mol
LogP6.35
Rot. Bonds2

About (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane

(7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane (PubChem CID 91747135) has the molecular formula C21H25BrN2OSi and a molecular weight of 429.43 g/mol. Its IUPAC name is (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name(7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane
PubChem CID91747135
Molecular FormulaC21H25BrN2OSi
Molecular Weight429.43 g/mol
Exact Mass428.09
IUPAC Name(7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C21H25BrN2OSi/c1-21(2,3)26(4,5)25-19-14-23-20(15-9-7-6-8-10-15)17-13-16(22)11-12-18(17)24-19/h6-13H,14H2,1-5H3
InChIKeyVSLHHXPOQOCSPU-UHFFFAOYSA-N
XLogP6.35
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane?
The IUPAC name of (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane (CID 91747135) is (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane?
The canonical SMILES for (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1.
What is the InChIKey of (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane?
The InChIKey is VSLHHXPOQOCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2OSi/c1-21(2,3)26(4,5)25-19-14-23-20(15-9-7-6-8-10-15)17-13-16(22)11-12-18(17)24-19/h6-13H,14H2,1-5H3.
What are the key properties of (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane?
(7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane has a molecular weight of 429.43 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-yl)oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91747135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).