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Home > Other Heterocycles > 99756-35-1
99756-35-1 | Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(3-(4-oxo-1-phenyl-1,3,8-triazaspiro(4.5)dec-8-yl)propyl)-
CAS No: 99756-35-1 Catalog No: AG003WHG MDL No:
Product Description
Catalog Number:
AG003WHG
Chemical Name:
Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(3-(4-oxo-1-phenyl-1,3,8-triazaspiro(4.5)dec-8-yl)propyl)-
CAS Number:
99756-35-1
Molecular Formula:
C31H32N4OS
Molecular Weight:
508.6770
IUPAC Name:
5-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile
InChI:
InChI=1S/C31H32N4OS/c32-22-30(21-24-9-4-6-13-27(24)37-28-14-7-5-12-26(28)30)15-8-18-34-19-16-31(17-20-34)29(36)33-23-35(31)25-10-2-1-3-11-25/h1-7,9-14H,8,15-21,23H2,(H,33,36)
InChI Key:
YTPATQVZEIPRQD-UHFFFAOYSA-N
SMILES:
N#CC1(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)Cc2ccccc2Sc2c1cccc2
Properties
Complexity:
857
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
508.23g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
508.684g/mol
Monoisotopic Mass:
508.23g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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