11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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

C93H80Cl3F9N16O12S2 — CID 167544010

About 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 167544010) has the molecular formula C93H80Cl3F9N16O12S2 and a molecular weight of 1955.24 g/mol. Its IUPAC name is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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: 167544010
• Molecular Formula: C93H80Cl3F9N16O12S2
• Molecular Weight: 1955.24 g/mol
• Exact Mass: 1952.45
• IUPAC Name: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)SCC2C1
• InChI: InChI=1S/C31H26ClF3N6O4.C31H27ClF3N5O5S.C31H27ClF3N5O3S/c1-5-18(43)39-10-11-40-16(12-39)30(44)37-26-21-28(24(35)20(22(26)32)19-17(42)7-6-15(33)23(19)34)41(31(45)38-29(21)40)27-14(4)8-9-36-25(27)13(2)3;1-5-19(42)38-10-11-39-16(12-38)13-46(44,45)29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3;1-5-19(42)38-10-11-39-16(12-38)13-44-29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3/h5-9,13,16,42H,1,10-12H2,2-4H3,(H,37,44);5-9,14,16,41H,1,10-13H2,2-4H3;5-9,14,16,41H,1,10-13H2,2-4H3
• InChIKey: BOBWEXREPSHBOO-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 337.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.24
LogP ≤ 5	15.42
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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 167544010) is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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(-c5c(O)ccc(F)c5F)c(Cl)c(c34)NC(=O)C2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)SCC2C1.

What is the InChIKey of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 BOBWEXREPSHBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O4.C31H27ClF3N5O5S.C31H27ClF3N5O3S/c1-5-18(43)39-10-11-40-16(12-39)30(44)37-26-21-28(24(35)20(22(26)32)19-17(42)7-6-15(33)23(19)34)41(31(45)38-29(21)40)27-14(4)8-9-36-25(27)13(2)3;1-5-19(42)38-10-11-39-16(12-38)13-46(44,45)29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3;1-5-19(42)38-10-11-39-16(12-38)13-44-29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3/h5-9,13,16,42H,1,10-12H2,2-4H3,(H,37,44);5-9,14,16,41H,1,10-13H2,2-4H3;5-9,14,16,41H,1,10-13H2,2-4H3.

What are the key properties of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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?

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 1955.24 g/mol, XLogP of 15.42, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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;11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 167544010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).