14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C103H102F9N13O10 — CID 167658322

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 167658322) has the molecular formula C103H102F9N13O10 and a molecular weight of 1853.01 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

• Compound Name: 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• PubChem CID: 167658322
• Molecular Formula: C103H102F9N13O10
• Molecular Weight: 1853.01 g/mol
• Exact Mass: 1851.77
• IUPAC Name: 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• SMILES: C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)NCC2C1.C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCC2C1.C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)cc(CN(C)C)cc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H39F3N4O3.C33H32F3N5O3.C33H31F3N4O4/c1-8-30(46)42-18-23-14-26-35(43(23)16-21(42)5)25-15-28(39)32(31-27(38)10-9-11-29(31)45)33(40)36(25)44(37(26)47)34-20(4)12-22(17-41(6)7)13-24(34)19(2)3;1-6-24(43)39-14-18(5)40-19(15-39)13-38-29-32(40)20-12-22(35)26(25-21(34)8-7-9-23(25)42)27(36)31(20)41(33(29)44)30-17(4)10-11-37-28(30)16(2)3;1-6-24(42)38-13-18(5)39-19(14-38)15-44-32-31(39)20-12-22(35)26(25-21(34)8-7-9-23(25)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3/h8-13,15,19,21,23,45H,1,14,16-18H2,2-7H3;6-12,16,18-19,38,42H,1,13-15H2,2-5H3;6-12,16,18-19,41H,1,13-15H2,2-5H3
• InChIKey: ROZUGZZLYGTNNJ-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 247.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.01
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 167658322) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)NCC2C1.C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCC2C1.C=CC(=O)N1CC2Cc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)cc(CN(C)C)cc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The InChIKey is ROZUGZZLYGTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O3.C33H32F3N5O3.C33H31F3N4O4/c1-8-30(46)42-18-23-14-26-35(43(23)16-21(42)5)25-15-28(39)32(31-27(38)10-9-11-29(31)45)33(40)36(25)44(37(26)47)34-20(4)12-22(17-41(6)7)13-24(34)19(2)3;1-6-24(43)39-14-18(5)40-19(15-39)13-38-29-32(40)20-12-22(35)26(25-21(34)8-7-9-23(25)42)27(36)31(20)41(33(29)44)30-17(4)10-11-37-28(30)16(2)3;1-6-24(42)38-13-18(5)39-19(14-38)15-44-32-31(39)20-12-22(35)26(25-21(34)8-7-9-23(25)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3/h8-13,15,19,21,23,45H,1,14,16-18H2,2-7H3;6-12,16,18-19,38,42H,1,13-15H2,2-5H3;6-12,16,18-19,41H,1,13-15H2,2-5H3.

What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 1853.01 g/mol, XLogP of 17.64, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;8-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 167658322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).