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54761-87-4 | 2-benzoyl-1,2,3,6,7,11b-hexahydro-4h-pyrazino(2,1-a)isoquinolin-4-one
CAS No: 54761-87-4 Catalog No: AG0035UK MDL No:MFCD00552738
Product Description
Catalog Number:
AG0035UK
Chemical Name:
2-benzoyl-1,2,3,6,7,11b-hexahydro-4h-pyrazino(2,1-a)isoquinolin-4-one
CAS Number:
54761-87-4
Molecular Formula:
C19H18N2O2
Molecular Weight:
306.3584
MDL Number:
MFCD00552738
IUPAC Name:
2-benzoyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
InChI:
InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2
InChI Key:
XEYCCEDRIDKXEV-UHFFFAOYSA-N
SMILES:
O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)c1ccccc1
EC Number:
700-599-5
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.137g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
306.365g/mol
Monoisotopic Mass:
306.137g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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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