13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C158H147Cl10F10N33O13S2 — CID 167545796

IUPAC13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C33H33Cl2F2N7O2.C32H31Cl2F2N7O2.C31H27Cl2F2N7O3.C31H28Cl2F2N6O4S.C31H28Cl2F2N6O2S/c1-6-23(45)42-11-12-43-18(15-42)8-10-41(5)31-25-22(13-19(26(31)36)24-27(37)20(34)14-21(35)28(24)38)44(33(46)40-32(25)43)30-17(4)7-9-39-29(30)16(2)3;1-5-22(44)41-10-11-42-17(14-41)7-9-39-29-24-21(12-18(25(29)35)23-26(36)19(33)13-20(34)27(23)37)43(32(45)40-31(24)42)30-16(4)6-8-38-28(30)15(2)3;1-5-20(43)40-8-9-41-19(12-40)30(44)38-27-22-18(10-15(23(27)34)21-24(35)16(32)11-17(33)25(21)36)42(31(45)39-29(22)41)28-14(4)6-7-37-26(28)13(2)3;1-5-21(42)39-8-9-40-16(12-39)13-46(44,45)29-23-20(10-17(24(29)34)22-25(35)18(32)11-19(33)26(22)36)41(31(43)38-30(23)40)28-15(4)6-7-37-27(28)14(2)3;1-5-21(42)39-8-9-40-16(12-39)13-44-29-23-20(10-17(24(29)34)22-25(35)18(32)11-19(33)26(22)36)41(31(43)38-30(23)40)28-15(4)6-7-37-27(28)14(2)3/h6-7,9,13-14,16,18H,1,8,10-12,15,38H2,2-5H3;5-6,8,12-13,15,17,39H,1,7,9-11,14,37H2,2-4H3;5-7,10-11,13,19H,1,8-9,12,36H2,2-4H3,(H,38,44);5-7,10-11,14,16H,1,8-9,12-13,36H2,2-4H3;5-7,10-11,14,16H,1,8-9,12-13,36H2,2-4H3
InChIKeyBTRYWHZNHRPOLY-UHFFFAOYSA-N
MW3324.78 g/mol
LogP28.75
Rot. Bonds20

About 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167545796) has the molecular formula C158H147Cl10F10N33O13S2 and a molecular weight of 3324.78 g/mol. Its IUPAC name is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167545796
Molecular FormulaC158H147Cl10F10N33O13S2
Molecular Weight3324.78 g/mol
Exact Mass3317.80
IUPAC Name13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
InChIInChI=1S/C33H33Cl2F2N7O2.C32H31Cl2F2N7O2.C31H27Cl2F2N7O3.C31H28Cl2F2N6O4S.C31H28Cl2F2N6O2S/c1-6-23(45)42-11-12-43-18(15-42)8-10-41(5)31-25-22(13-19(26(31)36)24-27(37)20(34)14-21(35)28(24)38)44(33(46)40-32(25)43)30-17(4)7-9-39-29(30)16(2)3;1-5-22(44)41-10-11-42-17(14-41)7-9-39-29-24-21(12-18(25(29)35)23-26(36)19(33)13-20(34)27(23)37)43(32(45)40-31(24)42)30-16(4)6-8-38-28(30)15(2)3;1-5-20(43)40-8-9-41-19(12-40)30(44)38-27-22-18(10-15(23(27)34)21-24(35)16(32)11-17(33)25(21)36)42(31(45)39-29(22)41)28-14(4)6-7-37-26(28)13(2)3;1-5-21(42)39-8-9-40-16(12-39)13-46(44,45)29-23-20(10-17(24(29)34)22-25(35)18(32)11-19(33)26(22)36)41(31(43)38-30(23)40)28-15(4)6-7-37-27(28)14(2)3;1-5-21(42)39-8-9-40-16(12-39)13-44-29-23-20(10-17(24(29)34)22-25(35)18(32)11-19(33)26(22)36)41(31(43)38-30(23)40)28-15(4)6-7-37-27(28)14(2)3/h6-7,9,13-14,16,18H,1,8,10-12,15,38H2,2-5H3;5-6,8,12-13,15,17,39H,1,7,9-11,14,37H2,2-4H3;5-7,10-11,13,19H,1,8-9,12,36H2,2-4H3,(H,38,44);5-7,10-11,14,16H,1,8-9,12-13,36H2,2-4H3;5-7,10-11,14,16H,1,8-9,12-13,36H2,2-4H3
InChIKeyBTRYWHZNHRPOLY-UHFFFAOYSA-N
XLogP28.75
TPSA565.26 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003324.78
LogP ≤ 528.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167545796) is 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1.
What is the InChIKey of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is BTRYWHZNHRPOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F2N7O2.C32H31Cl2F2N7O2.C31H27Cl2F2N7O3.C31H28Cl2F2N6O4S.C31H28Cl2F2N6O2S/c1-6-23(45)42-11-12-43-18(15-42)8-10-41(5)31-25-22(13-19(26(31)36)24-27(37)20(34)14-21(35)28(24)38)44(33(46)40-32(25)43)30-17(4)7-9-39-29(30)16(2)3;1-5-22(44)41-10-11-42-17(14-41)7-9-39-29-24-21(12-18(25(29)35)23-26(36)19(33)13-20(34)27(23)37)43(32(45)40-31(24)42)30-16(4)6-8-38-28(30)15(2)3;1-5-20(43)40-8-9-41-19(12-40)30(44)38-27-22-18(10-15(23(27)34)21-24(35)16(32)11-17(33)25(21)36)42(31(45)39-29(22)41)28-14(4)6-7-37-26(28)13(2)3;1-5-21(42)39-8-9-40-16(12-39)13-46(44,45)29-23-20(10-17(24(29)34)22-25(35)18(32)11-19(33)26(22)36)41(31(43)38-30(23)40)28-15(4)6-7-37-27(28)14(2)3;1-5-21(42)39-8-9-40-16(12-39)13-44-29-23-20(10-17(24(29)34)22-25(35)18(32)11-19(33)26(22)36)41(31(43)38-30(23)40)28-15(4)6-7-37-27(28)14(2)3/h6-7,9,13-14,16,18H,1,8,10-12,15,38H2,2-5H3;5-6,8,12-13,15,17,39H,1,7,9-11,14,37H2,2-4H3;5-7,10-11,13,19H,1,8-9,12,36H2,2-4H3,(H,38,44);5-7,10-11,14,16H,1,8-9,12-13,36H2,2-4H3;5-7,10-11,14,16H,1,8-9,12-13,36H2,2-4H3.
What are the key properties of 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 3324.78 g/mol, XLogP of 28.75, 20 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-10-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;13-(2-amino-3,5-dichloro-6-fluorophenyl)-12-fluoro-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167545796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).