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

C22H25BrF2N4OSi — CID 171630083

IUPAC2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)N2
InChIInChI=1S/C22H25BrF2N4OSi/c1-31(2,3)10-9-30-13-29-21-15-11-14(23)7-8-18(15)27-22(28-19(21)12-26-29)20-16(24)5-4-6-17(20)25/h4-8,11-12,22,27-28H,9-10,13H2,1-3H3
InChIKeyXBAPNJAPOULCQO-UHFFFAOYSA-N
MW507.46 g/mol
LogP6.44
Rot. Bonds6

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

2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630083) has the molecular formula C22H25BrF2N4OSi and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630083
Molecular FormulaC22H25BrF2N4OSi
Molecular Weight507.46 g/mol
Exact Mass506.09
IUPAC Name2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)N2
InChIInChI=1S/C22H25BrF2N4OSi/c1-31(2,3)10-9-30-13-29-21-15-11-14(23)7-8-18(15)27-22(28-19(21)12-26-29)20-16(24)5-4-6-17(20)25/h4-8,11-12,22,27-28H,9-10,13H2,1-3H3
InChIKeyXBAPNJAPOULCQO-UHFFFAOYSA-N
XLogP6.44
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.44
H-Bond Donors ≤ 52
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)-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-[[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-[[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)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 171630317

Frequently Asked Questions

What is the IUPAC name of 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 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) is 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc2c1-c1cc(Br)ccc1NC(c1c(F)cccc1F)N2.
What is the InChIKey of 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XBAPNJAPOULCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF2N4OSi/c1-31(2,3)10-9-30-13-29-21-15-11-14(23)7-8-18(15)27-22(28-19(21)12-26-29)20-16(24)5-4-6-17(20)25/h4-8,11-12,22,27-28H,9-10,13H2,1-3H3.
What are the key properties of 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 507.46 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-bromo-5-(2,6-difluorophenyl)-5,6-dihydro-4H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).