14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate

C106H100F13N15O14 — CID 167608255

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate (PubChem CID 167608255) has the molecular formula C106H100F13N15O14 and a molecular weight of 2055.03 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate.

Molecular Properties

• Compound Name: 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
• PubChem CID: 167608255
• Molecular Formula: C106H100F13N15O14
• Molecular Weight: 2055.03 g/mol
• Exact Mass: 2053.74
• IUPAC Name: 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
• SMILES: C=CC(=O)N1CC2C(=O)N(C(F)(F)F)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(C(=O)OC)N(CCCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C38H40F3N5O6.C34H29F6N5O4.C34H31F4N5O4/c1-7-27(49)44-18-25-35(38(51)52-6)43(14-9-15-47)36-34(45(25)17-21(44)5)22-16-24(40)29(28-23(39)10-8-11-26(28)48)30(41)33(22)46(37(36)50)32-20(4)12-13-42-31(32)19(2)3;1-6-23(47)42-14-21-32(48)45(34(38,39)40)31-30(43(21)13-17(42)5)18-12-20(36)25(24-19(35)8-7-9-22(24)46)26(37)29(18)44(33(31)49)28-16(4)10-11-41-27(28)15(2)3;1-6-24(45)40-14-22-33(46)42(15-35)32-31(41(22)13-18(40)5)19-12-21(37)26(25-20(36)8-7-9-23(25)44)27(38)30(19)43(34(32)47)29-17(4)10-11-39-28(29)16(2)3/h7-8,10-13,16,19,21,25,35,47-48H,1,9,14-15,17-18H2,2-6H3;6-12,15,17,21,46H,1,13-14H2,2-5H3;6-12,16,18,22,44H,1,13-15H2,2-5H3
• InChIKey: KRIZVOUNPJMZBZ-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 326.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.03
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?

The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate (CID 167608255) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate.

What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?

The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate is C=CC(=O)N1CC2C(=O)N(C(F)(F)F)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(C(=O)OC)N(CCCO)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?

The InChIKey is KRIZVOUNPJMZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O6.C34H29F6N5O4.C34H31F4N5O4/c1-7-27(49)44-18-25-35(38(51)52-6)43(14-9-15-47)36-34(45(25)17-21(44)5)22-16-24(40)29(28-23(39)10-8-11-26(28)48)30(41)33(22)46(37(36)50)32-20(4)12-13-42-31(32)19(2)3;1-6-23(47)42-14-21-32(48)45(34(38,39)40)31-30(43(21)13-17(42)5)18-12-20(36)25(24-19(35)8-7-9-22(24)46)26(37)29(18)44(33(31)49)28-16(4)10-11-41-27(28)15(2)3;1-6-24(45)40-14-22-33(46)42(15-35)32-31(41(22)13-18(40)5)19-12-21(37)26(25-20(36)8-7-9-23(25)44)27(38)30(19)43(34(32)47)29-17(4)10-11-39-28(29)16(2)3/h7-8,10-13,16,19,21,25,35,47-48H,1,9,14-15,17-18H2,2-6H3;6-12,15,17,21,46H,1,13-14H2,2-5H3;6-12,16,18,22,44H,1,13-15H2,2-5H3.

What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate has a molecular weight of 2055.03 g/mol, XLogP of 16.48, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-4-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-tetraene-8,11-dione;14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trifluoromethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(3-hydroxypropyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate is sourced from PubChem (CID 167608255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).