2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione

C50H56FN11O6 — CID 176841688

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione (PubChem CID 176841688) has the molecular formula C50H56FN11O6 and a molecular weight of 926.07 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione
• PubChem CID: 176841688
• Molecular Formula: C50H56FN11O6
• Molecular Weight: 926.07 g/mol
• Exact Mass: 925.44
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCC(CN5CC6CCC5CN6c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc31)NC2=O
• InChI: InChI=1S/C50H56FN11O6/c1-28-5-4-16-68-49-37(22-52-57(49)3)40-19-32(17-29(2)53-40)45(64)56-50-54-39-9-6-31(18-43(39)61(50)23-28)24-58-14-12-30(13-15-58)25-59-26-34-8-7-33(59)27-60(34)42-21-36-35(20-38(42)51)47(66)62(48(36)67)41-10-11-44(63)55-46(41)65/h6,9,17-22,28,30,33-34,41H,4-5,7-8,10-16,23-27H2,1-3H3,(H,54,56,64)(H,55,63,65)/t28-,33?,34?,41?/m1/s1
• InChIKey: YWEGXBJWNCUMNY-SBHSUYRZSA-N
• XLogP: 5.31
• TPSA: 180.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.07
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione (CID 176841688) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCC(CN5CC6CCC5CN6c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc31)NC2=O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

The InChIKey is YWEGXBJWNCUMNY-SBHSUYRZSA-N. The full InChI is InChI=1S/C50H56FN11O6/c1-28-5-4-16-68-49-37(22-52-57(49)3)40-19-32(17-29(2)53-40)45(64)56-50-54-39-9-6-31(18-43(39)61(50)23-28)24-58-14-12-30(13-15-58)25-59-26-34-8-7-33(59)27-60(34)42-21-36-35(20-38(42)51)47(66)62(48(36)67)41-10-11-44(63)55-46(41)65/h6,9,17-22,28,30,33-34,41H,4-5,7-8,10-16,23-27H2,1-3H3,(H,54,56,64)(H,55,63,65)/t28-,33?,34?,41?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione has a molecular weight of 926.07 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[5-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 176841688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).