2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione

C47H52F2N8O7 — CID 170777504

About 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione (PubChem CID 170777504) has the molecular formula C47H52F2N8O7 and a molecular weight of 878.98 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione
• PubChem CID: 170777504
• Molecular Formula: C47H52F2N8O7
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.39
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CCCCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C47H52F2N8O7/c1-28(2)56-21-23-64-43-33(48)24-31(25-36(43)56)42-34(49)27-51-47(54-42)52-38-15-13-30(26-50-38)29-17-19-55(20-18-29)40(59)12-7-5-3-4-6-8-22-63-37-11-9-10-32-41(37)46(62)57(45(32)61)35-14-16-39(58)53-44(35)60/h9-11,13,15,24-29,35H,3-8,12,14,16-23H2,1-2H3,(H,53,58,60)(H,50,51,52,54)
• InChIKey: XSQANWCKBUBCQA-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 176.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione (CID 170777504) is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CCCCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc21.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione?

The InChIKey is XSQANWCKBUBCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N8O7/c1-28(2)56-21-23-64-43-33(48)24-31(25-36(43)56)42-34(49)27-51-47(54-42)52-38-15-13-30(26-50-38)29-17-19-55(20-18-29)40(59)12-7-5-3-4-6-8-22-63-37-11-9-10-32-41(37)46(62)57(45(32)61)35-14-16-39(58)53-44(35)60/h9-11,13,15,24-29,35H,3-8,12,14,16-23H2,1-2H3,(H,53,58,60)(H,50,51,52,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione has a molecular weight of 878.98 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-9-oxononoxy]isoindole-1,3-dione is sourced from PubChem (CID 170777504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).