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1161002-05-6 | 3H-Cyclopenta[c]quinoline, 4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-, (3aS,4R,9bR)-
CAS No: 1161002-05-6 Catalog No: AG000BND MDL No:
Product Description
Catalog Number:
AG000BND
Chemical Name:
3H-Cyclopenta[c]quinoline, 4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-, (3aS,4R,9bR)-
CAS Number:
1161002-05-6
Molecular Formula:
C19H16BrNO2
Molecular Weight:
370.2398
IUPAC Name:
(3aR,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
InChI:
InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19-/m1/s1
InChI Key:
YOLTZIVRJAPVPH-MJCKAROISA-N
SMILES:
Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CC=C2
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
369.036g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.246g/mol
Monoisotopic Mass:
369.036g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
30.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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