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114442-96-5 | 1,3,8-Triazaspiro[4.5]decan-4-one, 1-(4-aminophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-
CAS No: 114442-96-5 Catalog No: AG000EDN MDL No:
Product Description
Catalog Number:
AG000EDN
Chemical Name:
1,3,8-Triazaspiro[4.5]decan-4-one, 1-(4-aminophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-
CAS Number:
114442-96-5
Molecular Formula:
C23H27FN4O2
Molecular Weight:
410.4845
IUPAC Name:
1-(4-aminophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
InChI:
InChI=1S/C23H27FN4O2/c24-18-5-3-17(4-6-18)21(29)2-1-13-27-14-11-23(12-15-27)22(30)26-16-28(23)20-9-7-19(25)8-10-20/h3-10H,1-2,11-16,25H2,(H,26,30)
InChI Key:
MJEREOGWNZGKRN-UHFFFAOYSA-N
SMILES:
Nc1ccc(cc1)N1CNC(=O)C21CCN(CC2)CCCC(=O)c1ccc(cc1)F
Properties
Complexity:
606
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.212g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
410.493g/mol
Monoisotopic Mass:
410.212g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
78.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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