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175136-37-5 | Methanone, (8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)(4-bromophenyl)-
CAS No: 175136-37-5 Catalog No: AG00208X MDL No:MFCD00218834
Product Description
Catalog Number:
AG00208X
Chemical Name:
Methanone, (8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)(4-bromophenyl)-
CAS Number:
175136-37-5
Molecular Formula:
C16H12Br2O3
Molecular Weight:
412.0727
MDL Number:
MFCD00218834
IUPAC Name:
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-bromophenyl)methanone
InChI:
InChI=1S/C16H12Br2O3/c17-11-4-2-10(3-5-11)16(19)12-8-14-15(9-13(12)18)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
InChI Key:
UFUGCEORIIOXQG-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(=O)c1cc2OCCCOc2cc1Br
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.913g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.077g/mol
Monoisotopic Mass:
409.915g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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