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119812-51-0 | 1H-Isoindole-1,3(2H)-dione, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)
CAS No: 119812-51-0 Catalog No: AG000PPF MDL No:MFCD00191683
Product Description
Catalog Number:
AG000PPF
Chemical Name:
1H-Isoindole-1,3(2H)-dione, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)
CAS Number:
119812-51-0
Molecular Formula:
C17H21N3O2
Molecular Weight:
299.3675
MDL Number:
MFCD00191683
IUPAC Name:
isoindole-1,3-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI:
InChI=1S/C9H16N2.C8H5NO2/c1-2-5-9-10-6-4-8-11(9)7-3-1;10-7-5-3-1-2-4-6(5)8(11)9-7/h1-8H2;1-4H,(H,9,10,11)
InChI Key:
BLFUSYFCQXDQCF-UHFFFAOYSA-N
SMILES:
C1CCN2C(=NCCC2)CC1.O=C1NC(=O)c2c1cccc2
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.163g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.374g/mol
Monoisotopic Mass:
299.163g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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