(3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide

C180H171Cl8N21O51S3 — CID 159557312

IUPAC(3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide
SMILESO=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cn1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)s1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)CSCCCl.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Cc1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Cc1ccc(Cl)s1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cn1
InChIInChI=1S/C24H22ClN3O7.C24H23ClN2O6.C23H21ClN4O7.C23H21ClN2O6.C22H20ClN3O7S.C22H20ClN3O6.C22H21ClN2O6S.C20H23ClN2O6S/c25-14-1-3-15(4-2-14)26-23(31)19(29)7-8-20-18-12-34-21-11-16(27-9-10-33-13-22(27)30)5-6-17(21)28(18)24(32)35-20;25-16-3-1-15(2-4-16)11-18(28)6-8-21-20-13-32-22-12-17(26-9-10-31-14-23(26)29)5-7-19(22)27(20)24(30)33-21;24-13-1-6-20(25-10-13)26-22(31)17(29)4-5-18-16-11-34-19-9-14(27-7-8-33-12-21(27)30)2-3-15(19)28(16)23(32)35-18;24-15-3-1-14(2-4-15)19(27)7-8-20-18-12-31-21-11-16(25-9-10-30-13-22(25)28)5-6-17(21)26(18)23(29)32-20;23-18-5-6-19(34-18)24-21(29)15(27)3-4-16-14-10-32-17-9-12(25-7-8-31-11-20(25)28)1-2-13(17)26(14)22(30)33-16;23-13-1-3-15(24-10-13)18(27)5-6-19-17-11-31-20-9-14(25-7-8-30-12-21(25)28)2-4-16(20)26(17)22(29)32-19;23-20-6-3-15(32-20)10-14(26)2-5-18-17-11-30-19-9-13(24-7-8-29-12-21(24)27)1-4-16(19)25(17)22(28)31-18;21-5-8-30-12-14(24)2-4-17-16-10-28-18-9-13(22-6-7-27-11-19(22)25)1-3-15(18)23(16)20(26)29-17/h1-6,11,18,20H,7-10,12-13H2,(H,26,31);1-5,7,12,20-21H,6,8-11,13-14H2;1-3,6,9-10,16,18H,4-5,7-8,11-12H2,(H,25,26,31);1-6,11,18,20H,7-10,12-13H2;1-2,5-6,9,14,16H,3-4,7-8,10-11H2,(H,24,29);1-4,9-10,17,19H,5-8,11-12H2;1,3-4,6,9,17-18H,2,5,7-8,10-12H2;1,3,9,16-17H,2,4-8,10-12H2/t18-,20-;20-,21-;16-,18-;18-,20-;14-,16-;17-,19-;17-,18-;16-,17-/m00000000/s1
InChIKeyMGDSNJHLRSSGSL-AOIRHQCJSA-N
MW3824.27 g/mol
LogP23.37
Rot. Bonds48

About (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide

(3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide (PubChem CID 159557312) has the molecular formula C180H171Cl8N21O51S3 and a molecular weight of 3824.27 g/mol. Its IUPAC name is (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide.

Molecular Properties

Compound Name(3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide
PubChem CID159557312
Molecular FormulaC180H171Cl8N21O51S3
Molecular Weight3824.27 g/mol
Exact Mass3817.81
IUPAC Name(3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide
SMILESO=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cn1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)s1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)CSCCCl.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Cc1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Cc1ccc(Cl)s1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cn1
InChIInChI=1S/C24H22ClN3O7.C24H23ClN2O6.C23H21ClN4O7.C23H21ClN2O6.C22H20ClN3O7S.C22H20ClN3O6.C22H21ClN2O6S.C20H23ClN2O6S/c25-14-1-3-15(4-2-14)26-23(31)19(29)7-8-20-18-12-34-21-11-16(27-9-10-33-13-22(27)30)5-6-17(21)28(18)24(32)35-20;25-16-3-1-15(2-4-16)11-18(28)6-8-21-20-13-32-22-12-17(26-9-10-31-14-23(26)29)5-7-19(22)27(20)24(30)33-21;24-13-1-6-20(25-10-13)26-22(31)17(29)4-5-18-16-11-34-19-9-14(27-7-8-33-12-21(27)30)2-3-15(19)28(16)23(32)35-18;24-15-3-1-14(2-4-15)19(27)7-8-20-18-12-31-21-11-16(25-9-10-30-13-22(25)28)5-6-17(21)26(18)23(29)32-20;23-18-5-6-19(34-18)24-21(29)15(27)3-4-16-14-10-32-17-9-12(25-7-8-31-11-20(25)28)1-2-13(17)26(14)22(30)33-16;23-13-1-3-15(24-10-13)18(27)5-6-19-17-11-31-20-9-14(25-7-8-30-12-21(25)28)2-4-16(20)26(17)22(29)32-19;23-20-6-3-15(32-20)10-14(26)2-5-18-17-11-30-19-9-13(24-7-8-29-12-21(24)27)1-4-16(19)25(17)22(28)31-18;21-5-8-30-12-14(24)2-4-17-16-10-28-18-9-13(22-6-7-27-11-19(22)25)1-3-15(18)23(16)20(26)29-17/h1-6,11,18,20H,7-10,12-13H2,(H,26,31);1-5,7,12,20-21H,6,8-11,13-14H2;1-3,6,9-10,16,18H,4-5,7-8,11-12H2,(H,25,26,31);1-6,11,18,20H,7-10,12-13H2;1-2,5-6,9,14,16H,3-4,7-8,10-11H2,(H,24,29);1-4,9-10,17,19H,5-8,11-12H2;1,3-4,6,9,17-18H,2,5,7-8,10-12H2;1,3,9,16-17H,2,4-8,10-12H2/t18-,20-;20-,21-;16-,18-;18-,20-;14-,16-;17-,19-;17-,18-;16-,17-/m00000000/s1
InChIKeyMGDSNJHLRSSGSL-AOIRHQCJSA-N
XLogP23.37
TPSA796.12 Ų
H-Bond Donors3
H-Bond Acceptors56
Rotatable Bonds48
Heavy Atoms263
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003824.27
LogP ≤ 523.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1056

Analyze (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide with MolForge

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What is the IUPAC name of (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide?
The IUPAC name of (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide (CID 159557312) is (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide.
What is the SMILES notation for (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide?
The canonical SMILES for (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide is O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)cn1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)C(=O)Nc1ccc(Cl)s1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)CSCCCl.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Cc1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)Cc1ccc(Cl)s1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cc1.O=C(CC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)cn1.
What is the InChIKey of (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide?
The InChIKey is MGDSNJHLRSSGSL-AOIRHQCJSA-N. The full InChI is InChI=1S/C24H22ClN3O7.C24H23ClN2O6.C23H21ClN4O7.C23H21ClN2O6.C22H20ClN3O7S.C22H20ClN3O6.C22H21ClN2O6S.C20H23ClN2O6S/c25-14-1-3-15(4-2-14)26-23(31)19(29)7-8-20-18-12-34-21-11-16(27-9-10-33-13-22(27)30)5-6-17(21)28(18)24(32)35-20;25-16-3-1-15(2-4-16)11-18(28)6-8-21-20-13-32-22-12-17(26-9-10-31-14-23(26)29)5-7-19(22)27(20)24(30)33-21;24-13-1-6-20(25-10-13)26-22(31)17(29)4-5-18-16-11-34-19-9-14(27-7-8-33-12-21(27)30)2-3-15(19)28(16)23(32)35-18;24-15-3-1-14(2-4-15)19(27)7-8-20-18-12-31-21-11-16(25-9-10-30-13-22(25)28)5-6-17(21)26(18)23(29)32-20;23-18-5-6-19(34-18)24-21(29)15(27)3-4-16-14-10-32-17-9-12(25-7-8-31-11-20(25)28)1-2-13(17)26(14)22(30)33-16;23-13-1-3-15(24-10-13)18(27)5-6-19-17-11-31-20-9-14(25-7-8-30-12-21(25)28)2-4-16(20)26(17)22(29)32-19;23-20-6-3-15(32-20)10-14(26)2-5-18-17-11-30-19-9-13(24-7-8-29-12-21(24)27)1-4-16(19)25(17)22(28)31-18;21-5-8-30-12-14(24)2-4-17-16-10-28-18-9-13(22-6-7-27-11-19(22)25)1-3-15(18)23(16)20(26)29-17/h1-6,11,18,20H,7-10,12-13H2,(H,26,31);1-5,7,12,20-21H,6,8-11,13-14H2;1-3,6,9-10,16,18H,4-5,7-8,11-12H2,(H,25,26,31);1-6,11,18,20H,7-10,12-13H2;1-2,5-6,9,14,16H,3-4,7-8,10-11H2,(H,24,29);1-4,9-10,17,19H,5-8,11-12H2;1,3-4,6,9,17-18H,2,5,7-8,10-12H2;1,3,9,16-17H,2,4-8,10-12H2/t18-,20-;20-,21-;16-,18-;18-,20-;14-,16-;17-,19-;17-,18-;16-,17-/m00000000/s1.
What are the key properties of (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide?
(3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide has a molecular weight of 3824.27 g/mol, XLogP of 23.37, 48 rotatable bonds, 3 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-[4-(2-chloroethylsulfanyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(4-chlorophenyl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[3-(5-chloro-2-pyridinyl)-3-oxopropyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-[4-(5-chlorothiophen-2-yl)-3-oxobutyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(4-chlorophenyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chloro-2-pyridinyl)-2-oxobutanamide;4-[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]-N-(5-chlorothiophen-2-yl)-2-oxobutanamide is sourced from PubChem (CID 159557312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).