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

C128H131Cl4F5N30O14 — CID 167687711

IUPAC13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1
InChIInChI=1S/C34H34ClF2N7O4.C32H34ClFN8O3.C31H32ClFN8O3.C31H31ClFN7O4/c1-8-21(46)42-13-19-33(47)41(7)30-24-29(25(35)23(26(30)37)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;1-7-21(44)40-11-12-41-18(14-40)13-39(6)28-23-30(41)38-32(45)42(29-25(16(2)3)35-15-36-26(29)17(4)5)31(23)37-27(24(28)33)22-19(34)9-8-10-20(22)43;1-6-20(43)39-10-11-40-17(13-39)12-34-26-22-29(40)38-31(44)41(28-24(15(2)3)35-14-36-25(28)16(4)5)30(22)37-27(23(26)32)21-18(33)8-7-9-19(21)42;1-6-20(42)38-10-11-39-17(12-38)13-44-28-22-29(39)37-31(43)40(27-24(15(2)3)34-14-35-25(27)16(4)5)30(22)36-26(23(28)32)21-18(33)8-7-9-19(21)41/h8-11,14-17,19,45H,1,12-13H2,2-7H3;7-10,15-18,43H,1,11-14H2,2-6H3;6-9,14-17,34,42H,1,10-13H2,2-5H3;6-9,14-17,41H,1,10-13H2,2-5H3
InChIKeyWLSSDPZKHNWKSZ-UHFFFAOYSA-N
MW2550.45 g/mol
LogP19.12
Rot. Bonds20

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

13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167687711) has the molecular formula C128H131Cl4F5N30O14 and a molecular weight of 2550.45 g/mol. Its IUPAC name is 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

Compound Name13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
PubChem CID167687711
Molecular FormulaC128H131Cl4F5N30O14
Molecular Weight2550.45 g/mol
Exact Mass2546.91
IUPAC Name13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
SMILESC=CC(=O)N1CC2C(=O)N(C)c3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1
InChIInChI=1S/C34H34ClF2N7O4.C32H34ClFN8O3.C31H32ClFN8O3.C31H31ClFN7O4/c1-8-21(46)42-13-19-33(47)41(7)30-24-29(25(35)23(26(30)37)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;1-7-21(44)40-11-12-41-18(14-40)13-39(6)28-23-30(41)38-32(45)42(29-25(16(2)3)35-15-36-26(29)17(4)5)31(23)37-27(24(28)33)22-19(34)9-8-10-20(22)43;1-6-20(43)39-10-11-40-17(13-39)12-34-26-22-29(40)38-31(44)41(28-24(15(2)3)35-14-36-25(28)16(4)5)30(22)37-27(23(26)32)21-18(33)8-7-9-19(21)42;1-6-20(42)38-10-11-39-17(12-38)13-44-28-22-29(39)37-31(43)40(27-24(15(2)3)34-14-35-25(27)16(4)5)30(22)36-26(23(28)32)21-18(33)8-7-9-19(21)41/h8-11,14-17,19,45H,1,12-13H2,2-7H3;7-10,15-18,43H,1,11-14H2,2-6H3;6-9,14-17,34,42H,1,10-13H2,2-5H3;6-9,14-17,41H,1,10-13H2,2-5H3
InChIKeyWLSSDPZKHNWKSZ-UHFFFAOYSA-N
XLogP19.12
TPSA501.28 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002550.45
LogP ≤ 519.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[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 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The IUPAC name of 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167687711) is 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.
What is the SMILES notation for 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The canonical SMILES for 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CC2C(=O)N(C)c3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)N(C)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OCC2C1.
What is the InChIKey of 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
The InChIKey is WLSSDPZKHNWKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2N7O4.C32H34ClFN8O3.C31H32ClFN8O3.C31H31ClFN7O4/c1-8-21(46)42-13-19-33(47)41(7)30-24-29(25(35)23(26(30)37)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;1-7-21(44)40-11-12-41-18(14-40)13-39(6)28-23-30(41)38-32(45)42(29-25(16(2)3)35-15-36-26(29)17(4)5)31(23)37-27(24(28)33)22-19(34)9-8-10-20(22)43;1-6-20(43)39-10-11-40-17(13-39)12-34-26-22-29(40)38-31(44)41(28-24(15(2)3)35-14-36-25(28)16(4)5)30(22)37-27(23(26)32)21-18(33)8-7-9-19(21)42;1-6-20(42)38-10-11-39-17(12-38)13-44-28-22-29(39)37-31(43)40(27-24(15(2)3)34-14-35-25(27)16(4)5)30(22)36-26(23(28)32)21-18(33)8-7-9-19(21)41/h8-11,14-17,19,45H,1,12-13H2,2-7H3;7-10,15-18,43H,1,11-14H2,2-6H3;6-9,14-17,34,42H,1,10-13H2,2-5H3;6-9,14-17,41H,1,10-13H2,2-5H3.
What are the key properties of 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?
13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 2550.45 g/mol, XLogP of 19.12, 20 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-11-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]-12-(2-fluoro-6-hydroxyphenyl)-9-methyl-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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;11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).