16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C108H107Cl3F3N19O8 — CID 167604957

About 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167604957) has the molecular formula C108H107Cl3F3N19O8 and a molecular weight of 1962.52 g/mol. Its IUPAC name is 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167604957
• Molecular Formula: C108H107Cl3F3N19O8
• Molecular Weight: 1962.52 g/mol
• Exact Mass: 1959.76
• IUPAC Name: 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCOc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C36H35ClFN7O3.C36H36ClFN6O3.C36H36ClFN6O2/c1-8-25(46)43-15-24-35(47)42(7)34-33(44(24)14-20(43)6)21-13-22(37)27(26-18(4)9-10-23-30(26)41-16-40-23)28(38)32(21)45(36(34)48)31-19(5)11-12-39-29(31)17(2)3;1-7-26(45)42-16-22-11-13-47-35-34(43(22)15-21(42)6)23-14-24(37)28(27-19(4)8-9-25-31(27)41-17-40-25)29(38)33(23)44(36(35)46)32-20(5)10-12-39-30(32)18(2)3;1-7-27(45)42-16-22-9-10-23-34(43(22)15-21(42)6)24-14-25(37)29(28-19(4)8-11-26-32(28)41-17-40-26)30(38)35(24)44(36(23)46)33-20(5)12-13-39-31(33)18(2)3/h8-13,16-17,20,24H,1,14-15H2,2-7H3,(H,40,41);7-10,12,14,17-18,21-22H,1,11,13,15-16H2,2-6H3,(H,40,41);7-8,11-14,17-18,21-22H,1,9-10,15-16H2,2-6H3,(H,40,41)
• InChIKey: KGIKWLRDJAZRAM-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 290.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.52
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	3
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 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167604957) is 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCOc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]cnc56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is KGIKWLRDJAZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN7O3.C36H36ClFN6O3.C36H36ClFN6O2/c1-8-25(46)43-15-24-35(47)42(7)34-33(44(24)14-20(43)6)21-13-22(37)27(26-18(4)9-10-23-30(26)41-16-40-23)28(38)32(21)45(36(34)48)31-19(5)11-12-39-29(31)17(2)3;1-7-26(45)42-16-22-11-13-47-35-34(43(22)15-21(42)6)23-14-24(37)28(27-19(4)8-9-25-31(27)41-17-40-25)29(38)33(23)44(36(35)46)32-20(5)10-12-39-30(32)18(2)3;1-7-27(45)42-16-22-9-10-23-34(43(22)15-21(42)6)24-14-25(37)29(28-19(4)8-11-26-32(28)41-17-40-26)30(38)35(24)44(36(23)46)33-20(5)12-13-39-31(33)18(2)3/h8-13,16-17,20,24H,1,14-15H2,2-7H3,(H,40,41);7-10,12,14,17-18,21-22H,1,11,13,15-16H2,2-6H3,(H,40,41);7-8,11-14,17-18,21-22H,1,9-10,15-16H2,2-6H3,(H,40,41).

What are the key properties of 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1962.52 g/mol, XLogP of 19.87, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-14-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-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;17-chloro-15-fluoro-4-methyl-16-(5-methyl-1H-benzimidazol-4-yl)-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one;16-chloro-14-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167604957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).