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124672-93-1 | 1-Propanone, 3-[4-(2-chlorophenyl)-9-cyclohexyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-
CAS No: 124672-93-1 Catalog No: AG000MLS MDL No:
Product Description
Catalog Number:
AG000MLS
Chemical Name:
1-Propanone, 3-[4-(2-chlorophenyl)-9-cyclohexyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-(4-morpholinyl)-
CAS Number:
124672-93-1
Molecular Formula:
C27H30ClN5O2S
Molecular Weight:
524.0774
IUPAC Name:
3-[7-(2-chlorophenyl)-13-cyclohexyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
InChI:
InChI=1S/C27H30ClN5O2S/c28-22-9-5-4-8-20(22)25-21-16-19(10-11-24(34)32-12-14-35-15-13-32)36-27(21)33-23(17-29-25)30-31-26(33)18-6-2-1-3-7-18/h4-5,8-9,16,18H,1-3,6-7,10-15,17H2
InChI Key:
ZBDUNINGNFVFMB-UHFFFAOYSA-N
SMILES:
O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(nn1)C1CCCCC1)c1ccccc1Cl
Properties
Complexity:
805
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.181g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
524.08g/mol
Monoisotopic Mass:
523.181g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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