12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one

C65H66Cl2F2N12O6 — CID 167675484

About 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one

12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one (PubChem CID 167675484) has the molecular formula C65H66Cl2F2N12O6 and a molecular weight of 1220.22 g/mol. Its IUPAC name is 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one
• PubChem CID: 167675484
• Molecular Formula: C65H66Cl2F2N12O6
• Molecular Weight: 1220.22 g/mol
• Exact Mass: 1218.46
• IUPAC Name: 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(O)cccc5Cl)c(F)c(c34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(O)cccc5Cl)c(F)c(c34)NCC2C1
• InChI: InChI=1S/C33H34ClFN6O3.C32H32ClFN6O3/c1-7-25(43)39-14-19(5)40-20(16-39)15-38(6)31-27-23(13-21(28(31)35)26-22(34)9-8-10-24(26)42)41(33(44)37-32(27)40)30-18(4)11-12-36-29(30)17(2)3;1-6-24(42)38-14-18(5)39-19(15-38)13-36-29-26-22(12-20(27(29)34)25-21(33)8-7-9-23(25)41)40(32(43)37-31(26)39)30-17(4)10-11-35-28(30)16(2)3/h7-13,17,19-20,42H,1,14-16H2,2-6H3;6-12,16,18-19,36,41H,1,13-15H2,2-5H3
• InChIKey: UTDLSYTWZXRAIZ-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 198.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.22
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one?

The IUPAC name of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one (CID 167675484) is 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one?

The canonical SMILES for 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(O)cccc5Cl)c(F)c(c34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(O)cccc5Cl)c(F)c(c34)NCC2C1.

What is the InChIKey of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one?

The InChIKey is UTDLSYTWZXRAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O3.C32H32ClFN6O3/c1-7-25(43)39-14-19(5)40-20(16-39)15-38(6)31-27-23(13-21(28(31)35)26-22(34)9-8-10-24(26)42)41(33(44)37-32(27)40)30-18(4)11-12-36-29(30)17(2)3;1-6-24(42)38-14-18(5)39-19(15-38)13-36-29-26-22(12-20(27(29)34)25-21(33)8-7-9-23(25)41)40(32(43)37-31(26)39)30-17(4)10-11-35-28(30)16(2)3/h7-13,17,19-20,42H,1,14-16H2,2-6H3;6-12,16,18-19,36,41H,1,13-15H2,2-5H3.

What are the key properties of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one?

12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one has a molecular weight of 1220.22 g/mol, XLogP of 10.81, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraen-16-one;12-(2-chloro-6-hydroxyphenyl)-11-fluoro-3-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),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167675484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).