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87463-37-4 | 3(2H)-Isoquinolinone, 1,4,4a,7,8,8a-hexahydro-2-(2-phenylethyl)-, cis-
CAS No: 87463-37-4 Catalog No: AG004EQ1 MDL No:
Product Description
Catalog Number:
AG004EQ1
Chemical Name:
3(2H)-Isoquinolinone, 1,4,4a,7,8,8a-hexahydro-2-(2-phenylethyl)-, cis-
CAS Number:
87463-37-4
Molecular Formula:
C17H21NO
Molecular Weight:
255.3547
IUPAC Name:
(4aR,8aS)-2-(2-phenylethyl)-1,4,4a,7,8,8a-hexahydroisoquinolin-3-one
InChI:
InChI=1S/C17H21NO/c19-17-12-15-8-4-5-9-16(15)13-18(17)11-10-14-6-2-1-3-7-14/h1-4,6-8,15-16H,5,9-13H2/t15-,16+/m0/s1
InChI Key:
VFOLLXDBTZCNBJ-JKSUJKDBSA-N
SMILES:
O=C1C[C@@H]2C=CCC[C@@H]2CN1CCc1ccccc1
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
255.162g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.361g/mol
Monoisotopic Mass:
255.162g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
20.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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