12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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

C158H147Cl5F10N28O13S2 — CID 167535608

IUPAC12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)SCC2C1
InChIInChI=1S/C33H33ClF2N6O2.C32H31ClF2N6O2.C31H27ClF2N6O3.C31H28ClF2N5O4S.C31H28ClF2N5O2S/c1-6-23(43)40-15-16-41-20(17-40)12-14-39(5)30-25-31(27(36)24(26(30)34)21-9-7-8-10-22(21)35)42(33(44)38-32(25)41)29-19(4)11-13-37-28(29)18(2)3;1-5-22(42)39-14-15-40-19(16-39)11-13-37-28-24-30(26(35)23(25(28)33)20-8-6-7-9-21(20)34)41(32(43)38-31(24)40)29-18(4)10-12-36-27(29)17(2)3;1-5-20(41)38-12-13-39-19(14-38)30(42)36-26-22-28(24(34)21(23(26)32)17-8-6-7-9-18(17)33)40(31(43)37-29(22)39)27-16(4)10-11-35-25(27)15(2)3;1-5-21(40)37-12-13-38-18(14-37)15-44(42,43)29-23-28(25(34)22(24(29)32)19-8-6-7-9-20(19)33)39(31(41)36-30(23)38)27-17(4)10-11-35-26(27)16(2)3;1-5-21(40)37-12-13-38-18(14-37)15-42-29-23-28(25(34)22(24(29)32)19-8-6-7-9-20(19)33)39(31(41)36-30(23)38)27-17(4)10-11-35-26(27)16(2)3/h6-11,13,18,20H,1,12,14-17H2,2-5H3;5-10,12,17,19,37H,1,11,13-16H2,2-4H3;5-11,15,19H,1,12-14H2,2-4H3,(H,36,42);5-11,16,18H,1,12-15H2,2-4H3;5-11,16,18H,1,12-15H2,2-4H3
InChIKeyANDXDHUMHUOWNH-UHFFFAOYSA-N
MW3077.48 g/mol
LogP27.57
Rot. Bonds20

About 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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

12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 167535608) has the molecular formula C158H147Cl5F10N28O13S2 and a molecular weight of 3077.48 g/mol. Its IUPAC name is 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 Name12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 CID167535608
Molecular FormulaC158H147Cl5F10N28O13S2
Molecular Weight3077.48 g/mol
Exact Mass3072.94
IUPAC Name12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)SCC2C1
InChIInChI=1S/C33H33ClF2N6O2.C32H31ClF2N6O2.C31H27ClF2N6O3.C31H28ClF2N5O4S.C31H28ClF2N5O2S/c1-6-23(43)40-15-16-41-20(17-40)12-14-39(5)30-25-31(27(36)24(26(30)34)21-9-7-8-10-22(21)35)42(33(44)38-32(25)41)29-19(4)11-13-37-28(29)18(2)3;1-5-22(42)39-14-15-40-19(16-39)11-13-37-28-24-30(26(35)23(25(28)33)20-8-6-7-9-21(20)34)41(32(43)38-31(24)40)29-18(4)10-12-36-27(29)17(2)3;1-5-20(41)38-12-13-39-19(14-38)30(42)36-26-22-28(24(34)21(23(26)32)17-8-6-7-9-18(17)33)40(31(43)37-29(22)39)27-16(4)10-11-35-25(27)15(2)3;1-5-21(40)37-12-13-38-18(14-37)15-44(42,43)29-23-28(25(34)22(24(29)32)19-8-6-7-9-20(19)33)39(31(41)36-30(23)38)27-17(4)10-11-35-26(27)16(2)3;1-5-21(40)37-12-13-38-18(14-37)15-42-29-23-28(25(34)22(24(29)32)19-8-6-7-9-20(19)33)39(31(41)36-30(23)38)27-17(4)10-11-35-26(27)16(2)3/h6-11,13,18,20H,1,12,14-17H2,2-5H3;5-10,12,17,19,37H,1,11,13-16H2,2-4H3;5-11,15,19H,1,12-14H2,2-4H3,(H,36,42);5-11,16,18H,1,12-15H2,2-4H3;5-11,16,18H,1,12-15H2,2-4H3
InChIKeyANDXDHUMHUOWNH-UHFFFAOYSA-N
XLogP27.57
TPSA435.16 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003077.48
LogP ≤ 527.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 167535608) is 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)N(C)CCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NCCC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)SCC2C1.
What is the InChIKey of 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 ANDXDHUMHUOWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O2.C32H31ClF2N6O2.C31H27ClF2N6O3.C31H28ClF2N5O4S.C31H28ClF2N5O2S/c1-6-23(43)40-15-16-41-20(17-40)12-14-39(5)30-25-31(27(36)24(26(30)34)21-9-7-8-10-22(21)35)42(33(44)38-32(25)41)29-19(4)11-13-37-28(29)18(2)3;1-5-22(42)39-14-15-40-19(16-39)11-13-37-28-24-30(26(35)23(25(28)33)20-8-6-7-9-21(20)34)41(32(43)38-31(24)40)29-18(4)10-12-36-27(29)17(2)3;1-5-20(41)38-12-13-39-19(14-38)30(42)36-26-22-28(24(34)21(23(26)32)17-8-6-7-9-18(17)33)40(31(43)37-29(22)39)27-16(4)10-11-35-25(27)15(2)3;1-5-21(40)37-12-13-38-18(14-37)15-44(42,43)29-23-28(25(34)22(24(29)32)19-8-6-7-9-20(19)33)39(31(41)36-30(23)38)27-17(4)10-11-35-26(27)16(2)3;1-5-21(40)37-12-13-38-18(14-37)15-42-29-23-28(25(34)22(24(29)32)19-8-6-7-9-20(19)33)39(31(41)36-30(23)38)27-17(4)10-11-35-26(27)16(2)3/h6-11,13,18,20H,1,12,14-17H2,2-5H3;5-10,12,17,19,37H,1,11,13-16H2,2-4H3;5-11,15,19H,1,12-14H2,2-4H3,(H,36,42);5-11,16,18H,1,12-15H2,2-4H3;5-11,16,18H,1,12-15H2,2-4H3.
What are the key properties of 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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?
12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 3077.48 g/mol, XLogP of 27.57, 20 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-14-fluoro-13-(2-fluorophenyl)-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;11-chloro-13-fluoro-12-(2-fluorophenyl)-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;12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one;11-chloro-13-fluoro-12-(2-fluorophenyl)-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(18),11,13-tetraene-8,16-dione;11-chloro-13-fluoro-12-(2-fluorophenyl)-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 167535608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).