(3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C200H177F10N29O34 — CID 159360740

IUPAC(3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC(C)Oc1cccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)c1.COc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1.COc1ccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)cc1.N#Cc1cccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)c1.N#Cc1cccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)c1.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)F)cc5)n4)cccc3[C@H]2N1CCO
InChIInChI=1S/C24H25N3O4.2C22H18F3N3O4.2C22H19F2N3O4.2C22H18N4O3.2C22H21N3O4/c1-14(2)30-17-6-3-5-15(11-17)24-25-23(26-31-24)19-8-4-7-18-20(19)12-16-13-21(29)27(9-10-28)22(16)18;2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;2*23-22(24)30-14-6-4-12(5-7-14)21-25-20(26-31-21)16-3-1-2-15-17(16)10-13-11-18(29)27(8-9-28)19(13)15;2*23-12-13-3-1-4-14(9-13)22-24-21(25-29-22)17-6-2-5-16-18(17)10-15-11-19(28)26(7-8-27)20(15)16;2*1-28-15-7-5-13(6-8-15)22-23-21(24-29-22)17-4-2-3-16-18(17)11-14-12-19(27)25(9-10-26)20(14)16/h3-8,11,14,16,22,28H,9-10,12-13H2,1-2H3;2*1-7,13,19,29H,8-11H2;2*1-7,13,19,22,28H,8-11H2;2*1-6,9,15,20,27H,7-8,10-11H2;2*2-8,14,20,26H,9-12H2,1H3/t16-,22+;4*13-,19+;2*15-,20+;2*14-,20+/m110101010/s1
InChIKeyLIMUSLSEQYUQTP-LQGGGBHZSA-N
MW3720.76 g/mol
LogP29.12
Rot. Bonds46

About (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 159360740) has the molecular formula C200H177F10N29O34 and a molecular weight of 3720.76 g/mol. Its IUPAC name is (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID159360740
Molecular FormulaC200H177F10N29O34
Molecular Weight3720.76 g/mol
Exact Mass3718.29
IUPAC Name(3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC(C)Oc1cccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)c1.COc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1.COc1ccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)cc1.N#Cc1cccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)c1.N#Cc1cccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)c1.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)F)cc5)n4)cccc3[C@H]2N1CCO
InChIInChI=1S/C24H25N3O4.2C22H18F3N3O4.2C22H19F2N3O4.2C22H18N4O3.2C22H21N3O4/c1-14(2)30-17-6-3-5-15(11-17)24-25-23(26-31-24)19-8-4-7-18-20(19)12-16-13-21(29)27(9-10-28)22(16)18;2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;2*23-22(24)30-14-6-4-12(5-7-14)21-25-20(26-31-21)16-3-1-2-15-17(16)10-13-11-18(29)27(8-9-28)19(13)15;2*23-12-13-3-1-4-14(9-13)22-24-21(25-29-22)17-6-2-5-16-18(17)10-15-11-19(28)26(7-8-27)20(15)16;2*1-28-15-7-5-13(6-8-15)22-23-21(24-29-22)17-4-2-3-16-18(17)11-14-12-19(27)25(9-10-26)20(14)16/h3-8,11,14,16,22,28H,9-10,12-13H2,1-2H3;2*1-7,13,19,29H,8-11H2;2*1-7,13,19,22,28H,8-11H2;2*1-6,9,15,20,27H,7-8,10-11H2;2*2-8,14,20,26H,9-12H2,1H3/t16-,22+;4*13-,19+;2*15-,20+;2*14-,20+/m110101010/s1
InChIKeyLIMUSLSEQYUQTP-LQGGGBHZSA-N
XLogP29.12
TPSA827.33 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds46
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003720.76
LogP ≤ 529.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

Analyze (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one with MolForge

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What is the IUPAC name of (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 159360740) is (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is CC(C)Oc1cccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)c1.COc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1.COc1ccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)cc1.N#Cc1cccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)c1.N#Cc1cccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)c1.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)F)cc5)n4)cccc3[C@H]2N1CCO.
What is the InChIKey of (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is LIMUSLSEQYUQTP-LQGGGBHZSA-N. The full InChI is InChI=1S/C24H25N3O4.2C22H18F3N3O4.2C22H19F2N3O4.2C22H18N4O3.2C22H21N3O4/c1-14(2)30-17-6-3-5-15(11-17)24-25-23(26-31-24)19-8-4-7-18-20(19)12-16-13-21(29)27(9-10-28)22(16)18;2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;2*23-22(24)30-14-6-4-12(5-7-14)21-25-20(26-31-21)16-3-1-2-15-17(16)10-13-11-18(29)27(8-9-28)19(13)15;2*23-12-13-3-1-4-14(9-13)22-24-21(25-29-22)17-6-2-5-16-18(17)10-15-11-19(28)26(7-8-27)20(15)16;2*1-28-15-7-5-13(6-8-15)22-23-21(24-29-22)17-4-2-3-16-18(17)11-14-12-19(27)25(9-10-26)20(14)16/h3-8,11,14,16,22,28H,9-10,12-13H2,1-2H3;2*1-7,13,19,29H,8-11H2;2*1-7,13,19,22,28H,8-11H2;2*1-6,9,15,20,27H,7-8,10-11H2;2*2-8,14,20,26H,9-12H2,1H3/t16-,22+;4*13-,19+;2*15-,20+;2*14-,20+/m110101010/s1.
What are the key properties of (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 3720.76 g/mol, XLogP of 29.12, 46 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-5-[5-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;3-[3-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;3-[3-[(3aS,8bR)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 159360740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).