2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C42H48FN9O5 — CID 163294224

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 163294224) has the molecular formula C42H48FN9O5 and a molecular weight of 777.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 163294224
• Molecular Formula: C42H48FN9O5
• Molecular Weight: 777.90 g/mol
• Exact Mass: 777.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CN5CC6CCC(C5)C6CN5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H48FN9O5/c43-32-15-29-30(42(57)52(41(29)56)34-7-8-38(54)45-40(34)55)16-35(32)50-11-9-24(10-12-50)19-49-20-25-5-6-26(21-49)31(25)23-48-13-14-51-27(22-48)18-44-39-36(51)17-33(46-47-39)28-3-1-2-4-37(28)53/h1-4,15-17,24-27,31,34,53H,5-14,18-23H2,(H,44,47)(H,45,54,55)/t25?,26?,27-,31?,34?/m0/s1
• InChIKey: SZCVSMVHZZKUTG-HXVFTABNSA-N
• XLogP: 3.18
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.90
LogP ≤ 5	3.18
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 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 163294224) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCC(CN5CC6CCC(C5)C6CN5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is SZCVSMVHZZKUTG-HXVFTABNSA-N. The full InChI is InChI=1S/C42H48FN9O5/c43-32-15-29-30(42(57)52(41(29)56)34-7-8-38(54)45-40(34)55)16-35(32)50-11-9-24(10-12-50)19-49-20-25-5-6-26(21-49)31(25)23-48-13-14-51-27(22-48)18-44-39-36(51)17-33(46-47-39)28-3-1-2-4-37(28)53/h1-4,15-17,24-27,31,34,53H,5-14,18-23H2,(H,44,47)(H,45,54,55)/t25?,26?,27-,31?,34?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 777.90 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[8-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 163294224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).