9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C98H97F6N19O13S2 — CID 167705470

About 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167705470) has the molecular formula C98H97F6N19O13S2 and a molecular weight of 1927.10 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167705470
• Molecular Formula: C98H97F6N19O13S2
• Molecular Weight: 1927.10 g/mol
• Exact Mass: 1925.69
• IUPAC Name: 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4scnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C3COC3)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4scnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C35H34F2N6O5.C33H35F2N7O4S.C30H28F2N6O4S/c1-6-26(45)40-14-24-34(46)42(20-15-48-16-20)32-31(41(24)13-19(40)5)21-12-23(37)29(27-22(36)8-7-9-25(27)44)39-33(21)43(35(32)47)30-18(4)10-11-38-28(30)17(2)3;1-7-24(44)40-15-22-31(45)39(12-11-38(5)6)29-28(41(22)14-18(40)4)19-13-21(35)27(25-20(34)9-8-10-23(25)43)37-30(19)42(32(29)46)33-26(17(2)3)36-16-47-33;1-6-21(40)36-12-19-28(41)35(5)26-25(37(19)11-15(36)4)16-10-18(32)24(22-17(31)8-7-9-20(22)39)34-27(16)38(29(26)42)30-23(14(2)3)33-13-43-30/h6-12,17,19-20,24,44H,1,13-16H2,2-5H3;7-10,13,16-18,22,43H,1,11-12,14-15H2,2-6H3;6-10,13-15,19,39H,1,11-12H2,2-5H3
• InChIKey: ZAQLHOYKXGAQBT-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 348.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.10
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167705470) is 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4scnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(C3COC3)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4scnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is ZAQLHOYKXGAQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O5.C33H35F2N7O4S.C30H28F2N6O4S/c1-6-26(45)40-14-24-34(46)42(20-15-48-16-20)32-31(41(24)13-19(40)5)21-12-23(37)29(27-22(36)8-7-9-25(27)44)39-33(21)43(35(32)47)30-18(4)10-11-38-28(30)17(2)3;1-7-24(44)40-15-22-31(45)39(12-11-38(5)6)29-28(41(22)14-18(40)4)19-13-21(35)27(25-20(34)9-8-10-23(25)43)37-30(19)42(32(29)46)33-26(17(2)3)36-16-47-33;1-6-21(40)36-12-19-28(41)35(5)26-25(37(19)11-15(36)4)16-10-18(32)24(22-17(31)8-7-9-20(22)39)34-27(16)38(29(26)42)30-23(14(2)3)33-13-43-30/h6-12,17,19-20,24,44H,1,13-16H2,2-5H3;7-10,13,16-18,22,43H,1,11-12,14-15H2,2-6H3;6-10,13-15,19,39H,1,11-12H2,2-5H3.

What are the key properties of 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1927.10 g/mol, XLogP of 12.50, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(dimethylamino)ethyl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-(oxetan-3-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167705470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).