2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

C22H22BrClF2N4OSi — CID 171630180

IUPAC2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C22H22BrClF2N4OSi/c1-32(2,3)10-9-31-12-30-20-14-11-13(23)7-8-17(14)27-22(28-19(20)21(24)29-30)18-15(25)5-4-6-16(18)26/h4-8,11H,9-10,12H2,1-3H3,(H,27,28)
InChIKeyUSSVIYGLFOKZGU-UHFFFAOYSA-N
MW539.88 g/mol
LogP7.06
Rot. Bonds6

About 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630180) has the molecular formula C22H22BrClF2N4OSi and a molecular weight of 539.88 g/mol. Its IUPAC name is 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630180
Molecular FormulaC22H22BrClF2N4OSi
Molecular Weight539.88 g/mol
Exact Mass538.04
IUPAC Name2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C22H22BrClF2N4OSi/c1-32(2,3)10-9-31-12-30-20-14-11-13(23)7-8-17(14)27-22(28-19(20)21(24)29-30)18-15(25)5-4-6-16(18)26/h4-8,11H,9-10,12H2,1-3H3,(H,27,28)
InChIKeyUSSVIYGLFOKZGU-UHFFFAOYSA-N
XLogP7.06
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.88
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630083
2-[[13-Bromo-5-chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630098
2-[[9-bromo-5-(2,6-difluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630154
2-[[9-bromo-5-(2,6-difluorophenyl)-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630165
2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630250
2-[[13-Chloro-8-(2,6-difluorophenyl)-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630299
2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630304
9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine
CID 171630347
[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl] thiohypofluorite
CID 171630415
2-[[9-bromo-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorophenyl]-3-chloro-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171757787
2-[[9-bromo-3-methyl-5-(2,4,6-trifluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171757796
5-(2-Amino-5-bromophenyl)-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 171630107

Frequently Asked Questions

What is the IUPAC name of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630180) is 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(Cl)c2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is USSVIYGLFOKZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClF2N4OSi/c1-32(2,3)10-9-31-12-30-20-14-11-13(23)7-8-17(14)27-22(28-19(20)21(24)29-30)18-15(25)5-4-6-16(18)26/h4-8,11H,9-10,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 539.88 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-bromo-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).