11-(3-fluoro-5-hydroxyphenyl)-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

C26H23FN4O2 — CID 159378948

About 11-(3-fluoro-5-hydroxyphenyl)-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

11-(3-fluoro-5-hydroxyphenyl)-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 159378948) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 11-(3-fluoro-5-hydroxyphenyl)-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: 11-(3-fluoro-5-hydroxyphenyl)-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: 159378948
• Molecular Formula: C26H23FN4O2
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.18
• IUPAC Name: 11-(3-fluoro-5-hydroxyphenyl)-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: Cc1c[nH]c2nc(-c3cc(O)cc(F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
• InChI: InChI=1S/C26H23FN4O2/c1-14-13-28-25-21(14)22-19-6-5-17(31-7-3-2-4-8-31)12-20(19)29-26(33)23(22)24(30-25)15-9-16(27)11-18(32)10-15/h5-6,9-13,32H,2-4,7-8H2,1H3,(H,28,30)(H,29,33)
• InChIKey: AYJHKPJXKOQDFX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 85.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-fluoro-5-hydroxyphenyl)-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 11-(3-fluoro-5-hydroxyphenyl)-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 159378948) is 11-(3-fluoro-5-hydroxyphenyl)-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 11-(3-fluoro-5-hydroxyphenyl)-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 11-(3-fluoro-5-hydroxyphenyl)-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 Cc1c[nH]c2nc(-c3cc(O)cc(F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12.

What is the InChIKey of 11-(3-fluoro-5-hydroxyphenyl)-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 AYJHKPJXKOQDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-14-13-28-25-21(14)22-19-6-5-17(31-7-3-2-4-8-31)12-20(19)29-26(33)23(22)24(30-25)15-9-16(27)11-18(32)10-15/h5-6,9-13,32H,2-4,7-8H2,1H3,(H,28,30)(H,29,33).

What are the key properties of 11-(3-fluoro-5-hydroxyphenyl)-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?

11-(3-fluoro-5-hydroxyphenyl)-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 442.49 g/mol, XLogP of 5.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-fluoro-5-hydroxyphenyl)-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 159378948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).