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

C125H117Cl12F4N31O12S — CID 167605325

IUPAC12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C32H30Cl3FN8O3.C31H28Cl3FN8O3.C31H30Cl3FN8O2.C31H29Cl3FN7O4S/c1-7-19(45)42-11-15(5)43-18(12-42)31(46)41(6)28-21-29(39-26(22(28)35)20-23(36)16(33)10-17(34)24(20)37)44(32(47)40-30(21)43)27-14(4)8-9-38-25(27)13(2)3;1-6-18(44)41-10-14(5)42-17(11-41)30(45)39-26-20-28(38-25(21(26)34)19-22(35)15(32)9-16(33)23(19)36)43(31(46)40-29(20)42)27-13(4)7-8-37-24(27)12(2)3;1-6-19(44)41-12-16-10-38-26-21-29(42(16)11-15(41)5)40-31(45)43(28-14(4)7-8-37-25(28)13(2)3)30(21)39-27(22(26)34)20-23(35)17(32)9-18(33)24(20)36;1-6-19(43)40-10-15(5)41-16(11-40)12-47(45,46)28-21-29(38-26(22(28)34)20-23(35)17(32)9-18(33)24(20)36)42(31(44)39-30(21)41)27-14(4)7-8-37-25(27)13(2)3/h7-10,13,15,18H,1,11-12,37H2,2-6H3;6-9,12,14,17H,1,10-11,36H2,2-5H3,(H,39,45);6-9,13,15-16,38H,1,10-12,36H2,2-5H3;6-9,13,15-16H,1,10-12,36H2,2-5H3
InChIKeyKHNPVHLIMVICDF-UHFFFAOYSA-N
MW2779.01 g/mol
LogP22.33
Rot. Bonds16

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

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167605325) has the molecular formula C125H117Cl12F4N31O12S and a molecular weight of 2779.01 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID167605325
Molecular FormulaC125H117Cl12F4N31O12S
Molecular Weight2779.01 g/mol
Exact Mass2771.54
IUPAC Name12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C32H30Cl3FN8O3.C31H28Cl3FN8O3.C31H30Cl3FN8O2.C31H29Cl3FN7O4S/c1-7-19(45)42-11-15(5)43-18(12-42)31(46)41(6)28-21-29(39-26(22(28)35)20-23(36)16(33)10-17(34)24(20)37)44(32(47)40-30(21)43)27-14(4)8-9-38-25(27)13(2)3;1-6-18(44)41-10-14(5)42-17(11-41)30(45)39-26-20-28(38-25(21(26)34)19-22(35)15(32)9-16(33)23(19)36)43(31(46)40-29(20)42)27-13(4)7-8-37-24(27)12(2)3;1-6-19(44)41-12-16-10-38-26-21-29(42(16)11-15(41)5)40-31(45)43(28-14(4)7-8-37-25(28)13(2)3)30(21)39-27(22(26)34)20-23(35)17(32)9-18(33)24(20)36;1-6-19(43)40-10-15(5)41-16(11-40)12-47(45,46)28-21-29(38-26(22(28)34)20-23(35)17(32)9-18(33)24(20)36)42(31(44)39-30(21)41)27-14(4)7-8-37-25(27)13(2)3/h7-10,13,15,18H,1,11-12,37H2,2-6H3;6-9,12,14,17H,1,10-11,36H2,2-5H3,(H,39,45);6-9,13,15-16,38H,1,10-12,36H2,2-5H3;6-9,13,15-16H,1,10-12,36H2,2-5H3
InChIKeyKHNPVHLIMVICDF-UHFFFAOYSA-N
XLogP22.33
TPSA536.54 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds16
Heavy Atoms185
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002779.01
LogP ≤ 522.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

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

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Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167605325) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)N(C)C(=O)C2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(N)c(Cl)cc(Cl)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is KHNPVHLIMVICDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl3FN8O3.C31H28Cl3FN8O3.C31H30Cl3FN8O2.C31H29Cl3FN7O4S/c1-7-19(45)42-11-15(5)43-18(12-42)31(46)41(6)28-21-29(39-26(22(28)35)20-23(36)16(33)10-17(34)24(20)37)44(32(47)40-30(21)43)27-14(4)8-9-38-25(27)13(2)3;1-6-18(44)41-10-14(5)42-17(11-41)30(45)39-26-20-28(38-25(21(26)34)19-22(35)15(32)9-16(33)23(19)36)43(31(46)40-29(20)42)27-13(4)7-8-37-24(27)12(2)3;1-6-19(44)41-12-16-10-38-26-21-29(42(16)11-15(41)5)40-31(45)43(28-14(4)7-8-37-25(28)13(2)3)30(21)39-27(22(26)34)20-23(35)17(32)9-18(33)24(20)36;1-6-19(43)40-10-15(5)41-16(11-40)12-47(45,46)28-21-29(38-26(22(28)34)20-23(35)17(32)9-18(33)24(20)36)42(31(44)39-30(21)41)27-14(4)7-8-37-25(27)13(2)3/h7-10,13,15,18H,1,11-12,37H2,2-6H3;6-9,12,14,17H,1,10-11,36H2,2-5H3,(H,39,45);6-9,13,15-16,38H,1,10-12,36H2,2-5H3;6-9,13,15-16H,1,10-12,36H2,2-5H3.
What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 2779.01 g/mol, XLogP of 22.33, 16 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167605325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).