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

C23H25BrClFN4OSi — CID 171630304

IUPAC2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2
InChIInChI=1S/C23H25BrClFN4OSi/c1-14-21-22(30(29-14)13-31-10-11-32(2,3)4)16-12-15(24)8-9-19(16)27-23(28-21)20-17(25)6-5-7-18(20)26/h5-9,12H,10-11,13H2,1-4H3,(H,27,28)
InChIKeyJRBOKFJDIBKGGS-UHFFFAOYSA-N
MW535.92 g/mol
LogP7.23
Rot. Bonds6

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

2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630304) has the molecular formula C23H25BrClFN4OSi and a molecular weight of 535.92 g/mol. Its IUPAC name is 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630304
Molecular FormulaC23H25BrClFN4OSi
Molecular Weight535.92 g/mol
Exact Mass534.07
IUPAC Name2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2
InChIInChI=1S/C23H25BrClFN4OSi/c1-14-21-22(30(29-14)13-31-10-11-32(2,3)4)16-12-15(24)8-9-19(16)27-23(28-21)20-17(25)6-5-7-18(20)26/h5-9,12H,10-11,13H2,1-4H3,(H,27,28)
InChIKeyJRBOKFJDIBKGGS-UHFFFAOYSA-N
XLogP7.23
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.92
LogP ≤ 57.23
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-[[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-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630180
2-[[13-Bromo-5-chloro-8-(2-chloro-6-fluorophenyl)-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 171630236
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
9-bromo-3-chloro-5-(2,6-difluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepine
CID 171630347
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-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 171630240

Frequently Asked Questions

What is the IUPAC name of 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 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) is 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2.
What is the InChIKey of 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is JRBOKFJDIBKGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClFN4OSi/c1-14-21-22(30(29-14)13-31-10-11-32(2,3)4)16-12-15(24)8-9-19(16)27-23(28-21)20-17(25)6-5-7-18(20)26/h5-9,12H,10-11,13H2,1-4H3,(H,27,28).
What are the key properties of 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 535.92 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-bromo-5-(2-chloro-6-fluorophenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).