(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one

C155H96Cl5N39O12S12 — CID 159368819

IUPAC(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
SMILESCSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1.C[C@@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1.Cc1ccc(-n2cnc3c(sc4ncc5ccn(C)c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5cn[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1.O=c1c2sc3ncc4[nH]cnc4c3c2ncn1-c1ccc(Cl)cc1.O=c1c2sc3ncc4c(c3c2ncn1-c1ccc(Cl)cc1)NCCO4.O=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1.O=c1c2sc3ncc4cn[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14N4OS.C18H13ClN4O2S.C18H12N4OS3.C17H11ClN4O2S.C17H9ClN4OS.C17H11N5OS.C17H10N4O2S2.2C16H8ClN5OS/c1-11-3-5-13(6-4-11)23-10-21-15-14-16-12(7-8-22(16)2)9-20-18(14)25-17(15)19(23)24;1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11;1-9-3-5-10(6-4-9)22-8-20-14-12-13-11(25-18(21-13)24-2)7-19-16(12)26-15(14)17(22)23;18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23;18-10-1-3-11(4-2-10)22-8-21-14-12-13-9(5-6-19-13)7-20-16(12)24-15(14)17(22)23;1-9-2-4-11(5-3-9)22-8-19-14-12-13-10(7-20-21-13)6-18-16(12)24-15(14)17(22)23;1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22;17-9-1-3-10(4-2-9)22-7-19-13-11-12-8(6-20-21-12)5-18-15(11)24-14(13)16(22)23;17-8-1-3-9(4-2-8)22-7-21-13-11-12-10(19-6-20-12)5-18-15(11)24-14(13)16(22)23/h3-10H,1-2H3;2-5,7-9,20H,6H2,1H3;3-8H,1-2H3;1-4,7-8,19H,5-6H2;1-8,19H;2-8H,1H3,(H,20,21);2-7H,1H3,(H,20,23);1-7H,(H,20,21);1-7H,(H,19,20)/t;9-;;;;;;;/m.1......./s1
InChIKeyLJLXUXRGKWZIMX-IQLGOIFWSA-N
MW3258.80 g/mol
LogP33.29
Rot. Bonds10

About (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one

(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one (PubChem CID 159368819) has the molecular formula C155H96Cl5N39O12S12 and a molecular weight of 3258.80 g/mol. Its IUPAC name is (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
PubChem CID159368819
Molecular FormulaC155H96Cl5N39O12S12
Molecular Weight3258.80 g/mol
Exact Mass3253.32
IUPAC Name(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
SMILESCSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1.C[C@@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1.Cc1ccc(-n2cnc3c(sc4ncc5ccn(C)c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5cn[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1.O=c1c2sc3ncc4[nH]cnc4c3c2ncn1-c1ccc(Cl)cc1.O=c1c2sc3ncc4c(c3c2ncn1-c1ccc(Cl)cc1)NCCO4.O=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1.O=c1c2sc3ncc4cn[nH]c4c3c2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14N4OS.C18H13ClN4O2S.C18H12N4OS3.C17H11ClN4O2S.C17H9ClN4OS.C17H11N5OS.C17H10N4O2S2.2C16H8ClN5OS/c1-11-3-5-13(6-4-11)23-10-21-15-14-16-12(7-8-22(16)2)9-20-18(14)25-17(15)19(23)24;1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11;1-9-3-5-10(6-4-9)22-8-20-14-12-13-11(25-18(21-13)24-2)7-19-16(12)26-15(14)17(22)23;18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23;18-10-1-3-11(4-2-10)22-8-21-14-12-13-9(5-6-19-13)7-20-16(12)24-15(14)17(22)23;1-9-2-4-11(5-3-9)22-8-19-14-12-13-10(7-20-21-13)6-18-16(12)24-15(14)17(22)23;1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22;17-9-1-3-10(4-2-9)22-7-19-13-11-12-8(6-20-21-12)5-18-15(11)24-14(13)16(22)23;17-8-1-3-9(4-2-8)22-7-21-13-11-12-10(19-6-20-12)5-18-15(11)24-14(13)16(22)23/h3-10H,1-2H3;2-5,7-9,20H,6H2,1H3;3-8H,1-2H3;1-4,7-8,19H,5-6H2;1-8,19H;2-8H,1H3,(H,20,21);2-7H,1H3,(H,20,23);1-7H,(H,20,21);1-7H,(H,19,20)/t;9-;;;;;;;/m.1......./s1
InChIKeyLJLXUXRGKWZIMX-IQLGOIFWSA-N
XLogP33.29
TPSA625.05 Ų
H-Bond Donors7
H-Bond Acceptors58
Rotatable Bonds10
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003258.80
LogP ≤ 533.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1058

Analyze (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one with MolForge

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What is the IUPAC name of (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The IUPAC name of (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one (CID 159368819) is (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one.
What is the SMILES notation for (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The canonical SMILES for (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one is CSc1nc2c(cnc3sc4c(=O)n(-c5ccc(C)cc5)cnc4c32)s1.C[C@@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1.Cc1ccc(-n2cnc3c(sc4ncc5ccn(C)c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5cn[nH]c5c43)c2=O)cc1.Cc1ccc(-n2cnc3c(sc4ncc5sc(=O)[nH]c5c43)c2=O)cc1.O=c1c2sc3ncc4[nH]cnc4c3c2ncn1-c1ccc(Cl)cc1.O=c1c2sc3ncc4c(c3c2ncn1-c1ccc(Cl)cc1)NCCO4.O=c1c2sc3ncc4cc[nH]c4c3c2ncn1-c1ccc(Cl)cc1.O=c1c2sc3ncc4cn[nH]c4c3c2ncn1-c1ccc(Cl)cc1.
What is the InChIKey of (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
The InChIKey is LJLXUXRGKWZIMX-IQLGOIFWSA-N. The full InChI is InChI=1S/C19H14N4OS.C18H13ClN4O2S.C18H12N4OS3.C17H11ClN4O2S.C17H9ClN4OS.C17H11N5OS.C17H10N4O2S2.2C16H8ClN5OS/c1-11-3-5-13(6-4-11)23-10-21-15-14-16-12(7-8-22(16)2)9-20-18(14)25-17(15)19(23)24;1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11;1-9-3-5-10(6-4-9)22-8-20-14-12-13-11(25-18(21-13)24-2)7-19-16(12)26-15(14)17(22)23;18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23;18-10-1-3-11(4-2-10)22-8-21-14-12-13-9(5-6-19-13)7-20-16(12)24-15(14)17(22)23;1-9-2-4-11(5-3-9)22-8-19-14-12-13-10(7-20-21-13)6-18-16(12)24-15(14)17(22)23;1-8-2-4-9(5-3-8)21-7-19-13-11-12-10(24-17(23)20-12)6-18-15(11)25-14(13)16(21)22;17-9-1-3-10(4-2-9)22-7-19-13-11-12-8(6-20-21-12)5-18-15(11)24-14(13)16(22)23;17-8-1-3-9(4-2-8)22-7-21-13-11-12-10(19-6-20-12)5-18-15(11)24-14(13)16(22)23/h3-10H,1-2H3;2-5,7-9,20H,6H2,1H3;3-8H,1-2H3;1-4,7-8,19H,5-6H2;1-8,19H;2-8H,1H3,(H,20,21);2-7H,1H3,(H,20,23);1-7H,(H,20,21);1-7H,(H,19,20)/t;9-;;;;;;;/m.1......./s1.
What are the key properties of (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one?
(5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one has a molecular weight of 3258.80 g/mol, XLogP of 33.29, 10 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;14-(4-chlorophenyl)-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one;13-(4-chlorophenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,5,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-chlorophenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;3-methyl-13-(4-methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione;13-(4-methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one;13-(4-methylphenyl)-10-thia-3,4,8,13,15-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one is sourced from PubChem (CID 159368819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).