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]nonoxy]isoindole-1,3-dione

C47H54F2N8O6 — CID 169257568

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]nonoxy]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]nonoxy]isoindole-1,3-dione (PubChem CID 169257568) has the molecular formula C47H54F2N8O6 and a molecular weight of 864.99 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]nonoxy]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]nonoxy]isoindole-1,3-dione
• PubChem CID: 169257568
• Molecular Formula: C47H54F2N8O6
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.41
• 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]nonoxy]isoindole-1,3-dione
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C47H54F2N8O6/c1-29(2)56-22-24-63-43-34(48)25-32(26-37(43)56)42-35(49)28-51-47(54-42)52-39-15-13-31(27-50-39)30-17-20-55(21-18-30)19-8-6-4-3-5-7-9-23-62-38-12-10-11-33-41(38)46(61)57(45(33)60)36-14-16-40(58)53-44(36)59/h10-13,15,25-30,36H,3-9,14,16-24H2,1-2H3,(H,53,58,59)(H,50,51,52,54)
• InChIKey: PQFXJKKYSNZJBI-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 159.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	7.56
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]nonoxy]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]nonoxy]isoindole-1,3-dione (CID 169257568) 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]nonoxy]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]nonoxy]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]nonoxy]isoindole-1,3-dione is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCCCCCCCCOc6cccc7c6C(=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]nonoxy]isoindole-1,3-dione?

The InChIKey is PQFXJKKYSNZJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N8O6/c1-29(2)56-22-24-63-43-34(48)25-32(26-37(43)56)42-35(49)28-51-47(54-42)52-39-15-13-31(27-50-39)30-17-20-55(21-18-30)19-8-6-4-3-5-7-9-23-62-38-12-10-11-33-41(38)46(61)57(45(33)60)36-14-16-40(58)53-44(36)59/h10-13,15,25-30,36H,3-9,14,16-24H2,1-2H3,(H,53,58,59)(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]nonoxy]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]nonoxy]isoindole-1,3-dione has a molecular weight of 864.99 g/mol, XLogP of 7.56, 17 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]nonoxy]isoindole-1,3-dione is sourced from PubChem (CID 169257568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).