9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C26H28BrNO3Si — CID 155736284

IUPAC9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC(C)(C)[Si](OCc1cc(Br)c2c(c1)C(=O)NCCO2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28BrNO3Si/c1-26(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)31-18-19-16-22-24(23(27)17-19)30-15-14-28-25(22)29/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,29)
InChIKeyNSYZNWTWMANBQV-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.65
Rot. Bonds5

About 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 155736284) has the molecular formula C26H28BrNO3Si and a molecular weight of 510.50 g/mol. Its IUPAC name is 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID155736284
Molecular FormulaC26H28BrNO3Si
Molecular Weight510.50 g/mol
Exact Mass509.10
IUPAC Name9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC(C)(C)[Si](OCc1cc(Br)c2c(c1)C(=O)NCCO2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28BrNO3Si/c1-26(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)31-18-19-16-22-24(23(27)17-19)30-15-14-28-25(22)29/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,29)
InChIKeyNSYZNWTWMANBQV-UHFFFAOYSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1H-pyridin-2-one
CID 59410156
2-bromo-6-[[tert-butyl(diphenyl)silyl]oxymethyl]aniline
CID 153278666
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
CID 10766489
tert-butyl-[[4-[3-(1,3-dioxolan-2-yl)propyl]phenyl]methoxy]-diphenylsilane
CID 19694134
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylidenepyrrolidin-2-one
CID 164561891
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-1,3-oxazolidin-2-one
CID 23651169
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
tert-butyl-[(2-methylthiiran-2-yl)methoxy]-diphenylsilane
CID 140876888
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 16655856
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate
CID 3055707

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 155736284) is 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CC(C)(C)[Si](OCc1cc(Br)c2c(c1)C(=O)NCCO2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is NSYZNWTWMANBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO3Si/c1-26(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)31-18-19-16-22-24(23(27)17-19)30-15-14-28-25(22)29/h4-13,16-17H,14-15,18H2,1-3H3,(H,28,29).
What are the key properties of 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 510.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155736284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).