14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C111H118Cl3F3N22O6 — CID 167655795

About 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167655795) has the molecular formula C111H118Cl3F3N22O6 and a molecular weight of 2019.67 g/mol. Its IUPAC name is 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167655795
• Molecular Formula: C111H118Cl3F3N22O6
• Molecular Weight: 2019.67 g/mol
• Exact Mass: 2016.86
• IUPAC Name: 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C40H46ClFN8O2.C36H37ClFN7O2.C35H35ClFN7O2/c1-9-30(51)48-20-26-19-47(16-10-15-46(7)8)39-38(49(26)18-25(48)6)27-17-28(42)32(31-23(4)11-12-29-35(31)45-21-44-29)33(41)37(27)50(40(39)52)36-24(5)13-14-43-34(36)22(2)3;1-8-26(46)43-16-22-15-42(7)35-34(44(22)14-21(43)6)23-13-24(38)28(27-19(4)9-10-25-31(27)41-17-40-25)29(37)33(23)45(36(35)47)32-20(5)11-12-39-30(32)18(2)3;1-7-25(45)42-15-21-13-39-31-34(43(21)14-20(42)6)22-12-23(37)27(26-18(4)8-9-24-30(26)41-16-40-24)28(36)33(22)44(35(31)46)32-19(5)10-11-38-29(32)17(2)3/h9,11-14,17,21-22,25-26H,1,10,15-16,18-20H2,2-8H3,(H,44,45);8-13,17-18,21-22H,1,14-16H2,2-7H3,(H,40,41);7-12,16-17,20-21,39H,1,13-15H2,2-6H3,(H,40,41)
• InChIKey: RFWKVYOASYJFKE-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 283.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.67
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167655795) is 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

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

The canonical SMILES for 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

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

The InChIKey is RFWKVYOASYJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClFN8O2.C36H37ClFN7O2.C35H35ClFN7O2/c1-9-30(51)48-20-26-19-47(16-10-15-46(7)8)39-38(49(26)18-25(48)6)27-17-28(42)32(31-23(4)11-12-29-35(31)45-21-44-29)33(41)37(27)50(40(39)52)36-24(5)13-14-43-34(36)22(2)3;1-8-26(46)43-16-22-15-42(7)35-34(44(22)14-21(43)6)23-13-24(38)28(27-19(4)9-10-25-31(27)41-17-40-25)29(37)33(23)45(36(35)47)32-20(5)11-12-39-30(32)18(2)3;1-7-25(45)42-15-21-13-39-31-34(43(21)14-20(42)6)22-12-23(37)27(26-18(4)8-9-24-30(26)41-16-40-24)28(36)33(22)44(35(31)46)32-19(5)10-11-38-29(32)17(2)3/h9,11-14,17,21-22,25-26H,1,10,15-16,18-20H2,2-8H3,(H,44,45);8-13,17-18,21-22H,1,14-16H2,2-7H3,(H,40,41);7-12,16-17,20-21,39H,1,13-15H2,2-6H3,(H,40,41).

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

14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 2019.67 g/mol, XLogP of 19.81, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one;14-chloro-16-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-tetraen-11-one;14-chloro-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167655795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).