11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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

C133H132Cl4F8N26O16S2 — CID 167635555

IUPAC11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)N1CC2C(=O)N(C)c3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C
InChIInChI=1S/C34H34ClF2N7O4.C33H32ClF2N7O4.C33H33ClF2N6O5S.C33H33ClF2N6O3S/c1-8-21(46)42-13-19-33(47)41(7)29-24-30(26(37)23(25(29)35)22-18(36)10-9-11-20(22)45)44(34(48)40-32(24)43(19)12-17(42)6)31-27(15(2)3)38-14-39-28(31)16(4)5;1-7-20(45)41-12-18-32(46)39-28-23-29(25(36)22(24(28)34)21-17(35)9-8-10-19(21)44)43(33(47)40-31(23)42(18)11-16(41)6)30-26(14(2)3)37-13-38-27(30)15(4)5;1-7-21(44)40-12-18-13-48(46,47)31-24-29(26(36)23(25(31)34)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41(18)11-17(40)6)30-27(15(2)3)37-14-38-28(30)16(4)5;1-7-21(44)40-12-18-13-46-31-24-29(26(36)23(25(31)34)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41(18)11-17(40)6)30-27(15(2)3)37-14-38-28(30)16(4)5/h8-11,14-17,19,45H,1,12-13H2,2-7H3;7-10,13-16,18,44H,1,11-12H2,2-6H3,(H,39,46);7-10,14-18,43H,1,11-13H2,2-6H3;7-10,14-18,43H,1,11-13H2,2-6H3
InChIKeyOKSITEYUBQPARA-UHFFFAOYSA-N
MW2708.61 g/mol
LogP22.10
Rot. Bonds20

About 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167635555) has the molecular formula C133H132Cl4F8N26O16S2 and a molecular weight of 2708.61 g/mol. Its IUPAC name is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 Name11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 CID167635555
Molecular FormulaC133H132Cl4F8N26O16S2
Molecular Weight2708.61 g/mol
Exact Mass2704.84
IUPAC Name11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)N1CC2C(=O)N(C)c3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C
InChIInChI=1S/C34H34ClF2N7O4.C33H32ClF2N7O4.C33H33ClF2N6O5S.C33H33ClF2N6O3S/c1-8-21(46)42-13-19-33(47)41(7)29-24-30(26(37)23(25(29)35)22-18(36)10-9-11-20(22)45)44(34(48)40-32(24)43(19)12-17(42)6)31-27(15(2)3)38-14-39-28(31)16(4)5;1-7-20(45)41-12-18-32(46)39-28-23-29(25(36)22(24(28)34)21-17(35)9-8-10-19(21)44)43(33(47)40-31(23)42(18)11-16(41)6)30-26(14(2)3)37-13-38-27(30)15(4)5;1-7-21(44)40-12-18-13-48(46,47)31-24-29(26(36)23(25(31)34)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41(18)11-17(40)6)30-27(15(2)3)37-14-38-28(30)16(4)5;1-7-21(44)40-12-18-13-46-31-24-29(26(36)23(25(31)34)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41(18)11-17(40)6)30-27(15(2)3)37-14-38-28(30)16(4)5/h8-11,14-17,19,45H,1,12-13H2,2-7H3;7-10,13-16,18,44H,1,11-12H2,2-6H3,(H,39,46);7-10,14-18,43H,1,11-13H2,2-6H3;7-10,14-18,43H,1,11-13H2,2-6H3
InChIKeyOKSITEYUBQPARA-UHFFFAOYSA-N
XLogP22.10
TPSA501.35 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002708.61
LogP ≤ 522.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167635555) is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)N1CC2C(=O)N(C)c3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(Cl)c(-c4c(O)cccc4F)c(F)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.
What is the InChIKey of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 OKSITEYUBQPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2N7O4.C33H32ClF2N7O4.C33H33ClF2N6O5S.C33H33ClF2N6O3S/c1-8-21(46)42-13-19-33(47)41(7)29-24-30(26(37)23(25(29)35)22-18(36)10-9-11-20(22)45)44(34(48)40-32(24)43(19)12-17(42)6)31-27(15(2)3)38-14-39-28(31)16(4)5;1-7-20(45)41-12-18-32(46)39-28-23-29(25(36)22(24(28)34)21-17(35)9-8-10-19(21)44)43(33(47)40-31(23)42(18)11-16(41)6)30-26(14(2)3)37-13-38-27(30)15(4)5;1-7-21(44)40-12-18-13-48(46,47)31-24-29(26(36)23(25(31)34)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41(18)11-17(40)6)30-27(15(2)3)37-14-38-28(30)16(4)5;1-7-21(44)40-12-18-13-46-31-24-29(26(36)23(25(31)34)22-19(35)9-8-10-20(22)43)42(33(45)39-32(24)41(18)11-17(40)6)30-27(15(2)3)37-14-38-28(30)16(4)5/h8-11,14-17,19,45H,1,12-13H2,2-7H3;7-10,13-16,18,44H,1,11-12H2,2-6H3,(H,39,46);7-10,14-18,43H,1,11-13H2,2-6H3;7-10,14-18,43H,1,11-13H2,2-6H3.
What are the key properties of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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?
11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 2708.61 g/mol, XLogP of 22.10, 20 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167635555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).