4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one

C44H50Br2N2O6Si — CID 162087346

IUPAC4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(C)(C)[Si](C)(C)OCc1c(Br)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.O=C1c2ccc(C3CC3)cc2OCCN1c1cccc(Br)c1CO
InChIInChI=1S/C25H32BrNO3Si.C19H18BrNO3/c1-25(2,3)31(4,5)30-16-20-21(26)7-6-8-22(20)27-13-14-29-23-15-18(17-9-10-17)11-12-19(23)24(27)28;20-16-2-1-3-17(15(16)11-22)21-8-9-24-18-10-13(12-4-5-12)6-7-14(18)19(21)23/h6-8,11-12,15,17H,9-10,13-14,16H2,1-5H3;1-3,6-7,10,12,22H,4-5,8-9,11H2
InChIKeyZDDJFTLDADFHTB-UHFFFAOYSA-N
MW890.79 g/mol
LogP10.75
Rot. Bonds8

About 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162087346) has the molecular formula C44H50Br2N2O6Si and a molecular weight of 890.79 g/mol. Its IUPAC name is 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162087346
Molecular FormulaC44H50Br2N2O6Si
Molecular Weight890.79 g/mol
Exact Mass888.18
IUPAC Name4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(C)(C)[Si](C)(C)OCc1c(Br)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.O=C1c2ccc(C3CC3)cc2OCCN1c1cccc(Br)c1CO
InChIInChI=1S/C25H32BrNO3Si.C19H18BrNO3/c1-25(2,3)31(4,5)30-16-20-21(26)7-6-8-22(20)27-13-14-29-23-15-18(17-9-10-17)11-12-19(23)24(27)28;20-16-2-1-3-17(15(16)11-22)21-8-9-24-18-10-13(12-4-5-12)6-7-14(18)19(21)23/h6-8,11-12,15,17H,9-10,13-14,16H2,1-5H3;1-3,6-7,10,12,22H,4-5,8-9,11H2
InChIKeyZDDJFTLDADFHTB-UHFFFAOYSA-N
XLogP10.75
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.79
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 70852824
4-[3-[6-(2-cyclohexyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 136501826
4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 163785780
tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
CID 130249820
4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 90054350
[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
CID 123598290
8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 145061543
CID 159334736
CID 159334736
8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008286
(2-bromo-6-cyclopenta-2,4-dien-1-ylphenyl)methoxy-tert-butyl-dimethylsilane
CID 175064128
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxocyclohexa-1,5-dien-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 143843139
8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 59548549

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162087346) is 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one is CC(C)(C)[Si](C)(C)OCc1c(Br)cccc1N1CCOc2cc(C3CC3)ccc2C1=O.O=C1c2ccc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.
What is the InChIKey of 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZDDJFTLDADFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO3Si.C19H18BrNO3/c1-25(2,3)31(4,5)30-16-20-21(26)7-6-8-22(20)27-13-14-29-23-15-18(17-9-10-17)11-12-19(23)24(27)28;20-16-2-1-3-17(15(16)11-22)21-8-9-24-18-10-13(12-4-5-12)6-7-14(18)19(21)23/h6-8,11-12,15,17H,9-10,13-14,16H2,1-5H3;1-3,6-7,10,12,22H,4-5,8-9,11H2.
What are the key properties of 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 890.79 g/mol, XLogP of 10.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one;4-[3-bromo-2-(hydroxymethyl)phenyl]-8-cyclopropyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162087346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).