9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C106H131F9N22O9 — CID 167698359

About 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167698359) has the molecular formula C106H131F9N22O9 and a molecular weight of 2028.34 g/mol. Its IUPAC name is 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-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: 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167698359
• Molecular Formula: C106H131F9N22O9
• Molecular Weight: 2028.34 g/mol
• Exact Mass: 2027.03
• IUPAC Name: 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=C1N(C)c2c(c3cc(F)c(C)c(F)c3n(C)c2=O)N2CC(C)N(C)CC12F.CCC12CN(C)C(C)CN1c1c(c(=O)n(C)c3c(F)c(C)c(F)cc13)N(C)C2=O.CCC12CN(C)C(C)CN1c1c(c(=O)n(C)c3c(F)c(C)c(F)cc13)N(C)C2=O.Cc1nc2c(cc1F)c1c(c(=O)n2C)N(C2CCC2)C(=O)C2CN(C)C(C)CN12.Cc1nc2c(cc1F)c1c(c(=O)n2C)N(C2CCCCC2)C(=O)C2CN(C)C(C)CN12
• InChI: InChI=1S/C23H30FN5O2.2C21H26F2N4O2.C21H26FN5O2.C20H23F3N4O/c1-13-11-28-18(12-26(13)3)22(30)29(15-8-6-5-7-9-15)20-19(28)16-10-17(24)14(2)25-21(16)27(4)23(20)31;2*1-7-21-10-24(4)11(2)9-27(21)17-13-8-14(22)12(3)15(23)16(13)25(5)19(28)18(17)26(6)20(21)29;1-11-9-26-16(10-24(11)3)20(28)27(13-6-5-7-13)18-17(26)14-8-15(22)12(2)23-19(14)25(4)21(18)29;1-10-8-27-17-13-7-14(21)11(2)15(22)16(13)26(6)19(28)18(17)25(5)12(3)20(27,23)9-24(10)4/h10,13,15,18H,5-9,11-12H2,1-4H3;2*8,11H,7,9-10H2,1-6H3;8,11,13,16H,5-7,9-10H2,1-4H3;7,10H,3,8-9H2,1-2,4-6H3
• InChIKey: XZQZLCSDFMNTRY-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 252.66 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 4
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.34
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-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 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167698359) is 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-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 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-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 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=C1N(C)c2c(c3cc(F)c(C)c(F)c3n(C)c2=O)N2CC(C)N(C)CC12F.CCC12CN(C)C(C)CN1c1c(c(=O)n(C)c3c(F)c(C)c(F)cc13)N(C)C2=O.CCC12CN(C)C(C)CN1c1c(c(=O)n(C)c3c(F)c(C)c(F)cc13)N(C)C2=O.Cc1nc2c(cc1F)c1c(c(=O)n2C)N(C2CCC2)C(=O)C2CN(C)C(C)CN12.Cc1nc2c(cc1F)c1c(c(=O)n2C)N(C2CCCCC2)C(=O)C2CN(C)C(C)CN12.

What is the InChIKey of 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is XZQZLCSDFMNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2.2C21H26F2N4O2.C21H26FN5O2.C20H23F3N4O/c1-13-11-28-18(12-26(13)3)22(30)29(15-8-6-5-7-9-15)20-19(28)16-10-17(24)14(2)25-21(16)27(4)23(20)31;2*1-7-21-10-24(4)11(2)9-27(21)17-13-8-14(22)12(3)15(23)16(13)25(5)19(28)18(17)26(6)20(21)29;1-11-9-26-16(10-24(11)3)20(28)27(13-6-5-7-13)18-17(26)14-8-15(22)12(2)23-19(14)25(4)21(18)29;1-10-8-27-17-13-7-14(21)11(2)15(22)16(13)26(6)19(28)18(17)25(5)12(3)20(27,23)9-24(10)4/h10,13,15,18H,5-9,11-12H2,1-4H3;2*8,11H,7,9-10H2,1-6H3;8,11,13,16H,5-7,9-10H2,1-4H3;7,10H,3,8-9H2,1-2,4-6H3.

What are the key properties of 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-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 2028.34 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclobutyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;9-cyclohexyl-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;bis(7-ethyl-14,16-difluoro-4,5,9,12,15-pentamethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);7,14,16-trifluoro-4,5,9,12,15-pentamethyl-8-methylidene-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 167698359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).