12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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

C96H86F12N16O12S2 — CID 167681532

About 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 167681532) has the molecular formula C96H86F12N16O12S2 and a molecular weight of 1947.95 g/mol. Its IUPAC name is 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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: 167681532
• Molecular Formula: C96H86F12N16O12S2
• Molecular Weight: 1947.95 g/mol
• Exact Mass: 1946.59
• IUPAC Name: 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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)N1CC2C(=O)Nc3c(F)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(F)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H28F4N6O4.C32H29F4N5O5S.C32H29F4N5O3S/c1-6-19(44)40-12-17-31(45)38-27-22-29(25(36)21(24(27)35)20-18(43)8-7-16(33)23(20)34)42(28-14(4)9-10-37-26(28)13(2)3)32(46)39-30(22)41(17)11-15(40)5;1-6-20(43)39-12-17-13-47(45,46)30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)41(28-15(4)9-10-37-27(28)14(2)3)32(44)38-31(23)40(17)11-16(39)5;1-6-20(43)39-12-17-13-45-30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)41(28-15(4)9-10-37-27(28)14(2)3)32(44)38-31(23)40(17)11-16(39)5/h6-10,13,15,17,43H,1,11-12H2,2-5H3,(H,38,45);6-10,14,16-17,42H,1,11-13H2,2-5H3;6-10,14,16-17,42H,1,11-13H2,2-5H3
• InChIKey: VPPWHYIUYFPFCE-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 337.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.95
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 167681532) is 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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)N1CC2C(=O)Nc3c(F)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CS(=O)(=O)c3c(F)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.C=CC(=O)N1CC2CSc3c(F)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 VPPWHYIUYFPFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N6O4.C32H29F4N5O5S.C32H29F4N5O3S/c1-6-19(44)40-12-17-31(45)38-27-22-29(25(36)21(24(27)35)20-18(43)8-7-16(33)23(20)34)42(28-14(4)9-10-37-26(28)13(2)3)32(46)39-30(22)41(17)11-15(40)5;1-6-20(43)39-12-17-13-47(45,46)30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)41(28-15(4)9-10-37-27(28)14(2)3)32(44)38-31(23)40(17)11-16(39)5;1-6-20(43)39-12-17-13-45-30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)41(28-15(4)9-10-37-27(28)14(2)3)32(44)38-31(23)40(17)11-16(39)5/h6-10,13,15,17,43H,1,11-12H2,2-5H3,(H,38,45);6-10,14,16-17,42H,1,11-13H2,2-5H3;6-10,14,16-17,42H,1,11-13H2,2-5H3.

What are the key properties of 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 1947.95 g/mol, XLogP of 15.04, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-4-methyl-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;12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 167681532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).