(3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C52H57FN4O7 — CID 170729060

About (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170729060) has the molecular formula C52H57FN4O7 and a molecular weight of 869.05 g/mol. Its IUPAC name is (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170729060
• Molecular Formula: C52H57FN4O7
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.42
• IUPAC Name: (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC3(CC2)C[C@H](CN2CCC4(CC2)COc2c4cc(C)c4c2CN([C@H]2CCC(=O)NC2=O)C4=O)CO3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C52H57FN4O7/c1-31-22-40-48(39-28-57(50(61)46(31)39)42-12-13-45(59)54-49(42)60)63-30-51(40)14-18-55(19-15-51)27-32-26-52(64-29-32)16-20-56(21-17-52)43-25-44(62-2)38(24-41(43)53)47-36(33-6-4-3-5-7-33)10-8-34-23-35(58)9-11-37(34)47/h3-7,9,11,22-25,32,36,42,47,58H,8,10,12-21,26-30H2,1-2H3,(H,54,59,60)/t32-,36-,42+,47+/m1/s1
• InChIKey: OPARJSCAECGIHX-FJYDPQNKSA-N
• XLogP: 7.27
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170729060) is (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is COc1cc(N2CCC3(CC2)C[C@H](CN2CCC4(CC2)COc2c4cc(C)c4c2CN([C@H]2CCC(=O)NC2=O)C4=O)CO3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1.

What is the InChIKey of (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is OPARJSCAECGIHX-FJYDPQNKSA-N. The full InChI is InChI=1S/C52H57FN4O7/c1-31-22-40-48(39-28-57(50(61)46(31)39)42-12-13-45(59)54-49(42)60)63-30-51(40)14-18-55(19-15-51)27-32-26-52(64-29-32)16-20-56(21-17-52)43-25-44(62-2)38(24-41(43)53)47-36(33-6-4-3-5-7-33)10-8-34-23-35(58)9-11-37(34)47/h3-7,9,11,22-25,32,36,42,47,58H,8,10,12-21,26-30H2,1-2H3,(H,54,59,60)/t32-,36-,42+,47+/m1/s1.

What are the key properties of (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 869.05 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[(3R)-8-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-5-methyl-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170729060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).