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17972-72-4 | 2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3,4,5-tetrahydro-5-phenyl-
CAS No: 17972-72-4 Catalog No: AG00277Y MDL No:MFCD00524978
Product Description
Catalog Number:
AG00277Y
Chemical Name:
2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3,4,5-tetrahydro-5-phenyl-
CAS Number:
17972-72-4
Molecular Formula:
C15H13BrN2O
Molecular Weight:
317.1805
MDL Number:
MFCD00524978
IUPAC Name:
7-bromo-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
InChI:
InChI=1S/C15H13BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChI Key:
OHKBVRBTRGJEMT-UHFFFAOYSA-N
SMILES:
O=C1CNC(c2c(N1)ccc(c2)Br)c1ccccc1
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.021g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
317.186g/mol
Monoisotopic Mass:
316.021g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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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