1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione

C57H66F2N8O6 — CID 171485260

About 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485260) has the molecular formula C57H66F2N8O6 and a molecular weight of 997.20 g/mol. Its IUPAC name is 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485260
• Molecular Formula: C57H66F2N8O6
• Molecular Weight: 997.20 g/mol
• Exact Mass: 996.51
• IUPAC Name: 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@H](C)CN5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(C)c(N8CCC(=O)NC8=O)c6)CC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H66F2N8O6/c1-5-42-46(58)12-9-39-29-41(68)31-45(49(39)42)43-10-11-44-51(50(43)59)61-54(62-52(44)66-21-6-16-56(4,72)35-66)73-34-36(2)32-63-25-27-64(28-26-63)33-38-13-17-57(18-14-38)19-23-65(24-20-57)53(70)40-8-7-37(3)47(30-40)67-22-15-48(69)60-55(67)71/h1,7-12,29-31,36,38,68,72H,6,13-28,32-35H2,2-4H3,(H,60,69,71)/t36-,56-/m1/s1
• InChIKey: XAZJBHUKQWYTBN-CDOISGCCSA-N
• XLogP: 8.27
• TPSA: 154.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.20
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione (CID 171485260) is 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@H](C)CN5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(C)c(N8CCC(=O)NC8=O)c6)CC7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is XAZJBHUKQWYTBN-CDOISGCCSA-N. The full InChI is InChI=1S/C57H66F2N8O6/c1-5-42-46(58)12-9-39-29-41(68)31-45(49(39)42)43-10-11-44-51(50(43)59)61-54(62-52(44)66-21-6-16-56(4,72)35-66)73-34-36(2)32-63-25-27-64(28-26-63)33-38-13-17-57(18-14-38)19-23-65(24-20-57)53(70)40-8-7-37(3)47(30-40)67-22-15-48(69)60-55(67)71/h1,7-12,29-31,36,38,68,72H,6,13-28,32-35H2,2-4H3,(H,60,69,71)/t36-,56-/m1/s1.

What are the key properties of 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 997.20 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[(2R)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-2-yl]oxy-2-methylpropyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).