8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C47H37F3N8O5 — CID 159794603

About 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 159794603) has the molecular formula C47H37F3N8O5 and a molecular weight of 850.86 g/mol. Its IUPAC name is 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

• Compound Name: 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
• PubChem CID: 159794603
• Molecular Formula: C47H37F3N8O5
• Molecular Weight: 850.86 g/mol
• Exact Mass: 850.28
• IUPAC Name: 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
• SMILES: Cc1[nH]nc2nc(-c3ccc(O)cc3)c3c(=O)n(O)c4ccccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
• InChI: InChI=1S/C27H23F3N4O2.C20H14N4O3/c1-14-13-31-25-21(14)22-17-7-6-16(34-9-3-2-4-10-34)12-19(17)32-26(36)23(22)24(33-25)15-5-8-20(35)18(11-15)27(28,29)30;1-10-15-16-13-4-2-3-5-14(13)24(27)20(26)17(16)18(21-19(15)23-22-10)11-6-8-12(25)9-7-11/h5-8,11-13,35H,2-4,9-10H2,1H3,(H,31,33)(H,32,36);2-9,25,27H,1H3,(H,21,22,23)
• InChIKey: NIZUVNDTWBESLL-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 189.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.86
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

The IUPAC name of 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 159794603) is 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

What is the SMILES notation for 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

The canonical SMILES for 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is Cc1[nH]nc2nc(-c3ccc(O)cc3)c3c(=O)n(O)c4ccccc4c3c12.Cc1c[nH]c2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12.

What is the InChIKey of 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

The InChIKey is NIZUVNDTWBESLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2.C20H14N4O3/c1-14-13-31-25-21(14)22-17-7-6-16(34-9-3-2-4-10-34)12-19(17)32-26(36)23(22)24(33-25)15-5-8-20(35)18(11-15)27(28,29)30;1-10-15-16-13-4-2-3-5-14(13)24(27)20(26)17(16)18(21-19(15)23-22-10)11-6-8-12(25)9-7-11/h5-8,11-13,35H,2-4,9-10H2,1H3,(H,31,33)(H,32,36);2-9,25,27H,1H3,(H,21,22,23).

What are the key properties of 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?

8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 850.86 g/mol, XLogP of 9.59, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-11-(4-hydroxyphenyl)-16-methyl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one;11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 159794603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).