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185608-75-7 | Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester, (4aR)-
CAS No: 185608-75-7 Catalog No: AG003AQ0 MDL No:
Product Description
Catalog Number:
AG003AQ0
Chemical Name:
Indeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylic acid, 7-chloro-2,5-dihydro-2-[[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl]-, methyl ester, (4aR)-
CAS Number:
185608-75-7
Molecular Formula:
C22H17ClF3N3O7
Molecular Weight:
527.8345
IUPAC Name:
methyl (4aR)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
InChI:
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m1/s1
InChI Key:
VBCVPMMZEGZULK-OAQYLSRUSA-N
SMILES:
COC(=O)N(C(=O)N1CO[C@]2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
UNII:
610LV0BX3Y
Properties
Complexity:
912
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
527.071g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
527.837g/mol
Monoisotopic Mass:
527.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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