12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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

C99H101F6N17O9S — CID 167693474

About 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167693474) has the molecular formula C99H101F6N17O9S and a molecular weight of 1819.06 g/mol. Its IUPAC name is 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 Name: 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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: 167693474
• Molecular Formula: C99H101F6N17O9S
• Molecular Weight: 1819.06 g/mol
• Exact Mass: 1817.76
• IUPAC Name: 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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
• SMILES: C=CC(=O)N1CC2CCN(C)c3c(F)c(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CCNc3c(F)c(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C34H36F2N6O3.C33H34F2N6O3.C32H31F2N5O3S/c1-7-26(44)40-17-21-12-14-39(6)32-28-24(15-22(29(32)36)27-23(35)9-8-10-25(27)43)42(31-19(4)11-13-37-30(31)18(2)3)34(45)38-33(28)41(21)16-20(40)5;1-6-25(43)39-16-20-11-13-37-30-27-23(14-21(28(30)35)26-22(34)8-7-9-24(26)42)41(31-18(4)10-12-36-29(31)17(2)3)33(44)38-32(27)40(20)15-19(39)5;1-6-24(41)37-14-19-15-43-30-26-22(12-20(27(30)34)25-21(33)8-7-9-23(25)40)39(29-17(4)10-11-35-28(29)16(2)3)32(42)36-31(26)38(19)13-18(37)5/h7-11,13,15,18,20-21,43H,1,12,14,16-17H2,2-6H3;6-10,12,14,17,19-20,37,42H,1,11,13,15-16H2,2-5H3;6-12,16,18-19,40H,1,13-15H2,2-5H3
• InChIKey: XHIFRLYVQUFPOB-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 289.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.06
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167693474) is 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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)N1CC2CCN(C)c3c(F)c(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CCNc3c(F)c(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 XHIFRLYVQUFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O3.C33H34F2N6O3.C32H31F2N5O3S/c1-7-26(44)40-17-21-12-14-39(6)32-28-24(15-22(29(32)36)27-23(35)9-8-10-25(27)43)42(31-19(4)11-13-37-30(31)18(2)3)34(45)38-33(28)41(21)16-20(40)5;1-6-25(43)39-16-20-11-13-37-30-27-23(14-21(28(30)35)26-22(34)8-7-9-24(26)42)41(31-18(4)10-12-36-29(31)17(2)3)33(44)38-32(27)40(20)15-19(39)5;1-6-24(41)37-14-19-15-43-30-26-22(12-20(27(30)34)25-21(33)8-7-9-23(25)40)39(29-17(4)10-11-35-28(29)16(2)3)32(42)36-31(26)38(19)13-18(37)5/h7-11,13,15,18,20-21,43H,1,12,14,16-17H2,2-6H3;6-10,12,14,17,19-20,37,42H,1,11,13,15-16H2,2-5H3;6-12,16,18-19,40H,1,13-15H2,2-5H3.

What are the key properties of 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 1819.06 g/mol, XLogP of 16.13, 12 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-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-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-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-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-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 167693474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).