3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane

C40H43F2N9O5 — CID 171098533

About 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane

3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane (PubChem CID 171098533) has the molecular formula C40H43F2N9O5 and a molecular weight of 767.84 g/mol. Its IUPAC name is 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane.

Molecular Properties

• Compound Name: 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane
• PubChem CID: 171098533
• Molecular Formula: C40H43F2N9O5
• Molecular Weight: 767.84 g/mol
• Exact Mass: 767.34
• IUPAC Name: 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane
• SMILES: CF.Cc1nc(CN2CCC(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cnc1OC1CC2CNc3nnc(-c4cccc(F)c4O)cc3N2C1
• InChI: InChI=1S/C39H40FN9O5.CH3F/c1-21-38(54-27-14-26-17-41-36-33(48(26)20-27)15-31(45-46-36)28-3-2-4-30(40)35(28)51)42-16-25(43-21)19-47-11-9-22(10-12-47)23-5-6-24-18-49(39(53)29(24)13-23)32-7-8-34(50)44-37(32)52;1-2/h2-6,13,15-16,22,26-27,32,51H,7-12,14,17-20H2,1H3,(H,41,46)(H,44,50,52);1H3
• InChIKey: LODZFXLIFXAUNC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 166.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.84
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane?

The IUPAC name of 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane (CID 171098533) is 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane.

What is the SMILES notation for 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane?

The canonical SMILES for 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane is CF.Cc1nc(CN2CCC(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cnc1OC1CC2CNc3nnc(-c4cccc(F)c4O)cc3N2C1.

What is the InChIKey of 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane?

The InChIKey is LODZFXLIFXAUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN9O5.CH3F/c1-21-38(54-27-14-26-17-41-36-33(48(26)20-27)15-31(45-46-36)28-3-2-4-30(40)35(28)51)42-16-25(43-21)19-47-11-9-22(10-12-47)23-5-6-24-18-49(39(53)29(24)13-23)32-7-8-34(50)44-37(32)52;1-2/h2-6,13,15-16,22,26-27,32,51H,7-12,14,17-20H2,1H3,(H,41,46)(H,44,50,52);1H3.

What are the key properties of 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane?

3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane has a molecular weight of 767.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[[5-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;fluoromethane is sourced from PubChem (CID 171098533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).