1-(7-bromo-6-{3-[(tert-butyldimethylsilyl)oxy]propyl}-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one|1-(7-bromo-6-{3-[(tert-butyldimethylsilyl)oxy]propyl}-2H,3H-pyrido[2,3-b][1,4]o...

General Information

Structure

Molecular Formula

C₂₁H₃₅BrN₂O₃Si

Molecular Mass

471.5037

Exact Mass

470.16003152

Charge

InChI

InChI=1S/C21H35BrN2O3Si/c1-20(2,3)19(25)24-11-13-26-18-17(24)14-15(22)16(23-18)10-9-12-27-28(7,8)21(4,5)6/h14H,9-13H2,1-8H3

InChIKey

ULEGZPIBYWCLAM-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2c(nc1CCCO[Si](C(C)(C)C)(C)C)OCCN2C(=O)C(C)(C)C

Isomeric Smiles

c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)Br)CCCO[Si](C(C)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.357185

LogD (pH = 7.4)

5.3571997

Log P

5.3572

Molar Refractivity

113.6091

Polarizability

46.364567

Polar Surface Area

51.66

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(7-bromo-6-{3-[(tert-butyldimethylsilyl)oxy]propyl}-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one

IUPAC Traditional name

1-(7-bromo-6-{3-[(tert-butyldimethylsilyl)oxy]propyl}-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one

Synonyms

1-(7-Bromo-6-(3-((tert-butyldimethylsilyl)oxy)prop yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-1-(7-bromo-6-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one1-(7-bromo-6-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1

Names and Identifiers

Registration numbers

MDL Number

MFCD18803505

PubChem SID

162059357

PubChem CID

50986331

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Product Information

Empirical Formula (Hill Notation)

C21H35BrN2O3Si

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

Sigma Aldrich

ADE001293

Other Notes
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Molecule Details

References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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