(3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C47H53FN4O4 — CID 170728843

About (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

(3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170728843) has the molecular formula C47H53FN4O4 and a molecular weight of 756.96 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170728843
• Molecular Formula: C47H53FN4O4
• Molecular Weight: 756.96 g/mol
• Exact Mass: 756.41
• IUPAC Name: (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](Nc2ccc(C3CCN(C[C@@H]4COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)CC5)C4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C47H53FN4O4/c48-42-27-36(49-43-16-17-44(54)50-46(43)55)9-14-39(42)33-18-22-51(23-19-33)29-31-28-47(56-30-31)20-24-52(25-21-47)37-10-6-34(7-11-37)45-40(32-4-2-1-3-5-32)13-8-35-26-38(53)12-15-41(35)45/h1-7,9-12,14-15,26-27,31,33,40,43,45,49,53H,8,13,16-25,28-30H2,(H,50,54,55)/t31-,40+,43+,45-/m1/s1
• InChIKey: SNKMDAJXOYSYIJ-YAVBJLJHSA-N
• XLogP: 7.87
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.96
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170728843) is (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is O=C1CC[C@H](Nc2ccc(C3CCN(C[C@@H]4COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)CC5)C4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is SNKMDAJXOYSYIJ-YAVBJLJHSA-N. The full InChI is InChI=1S/C47H53FN4O4/c48-42-27-36(49-43-16-17-44(54)50-46(43)55)9-14-39(42)33-18-22-51(23-19-33)29-31-28-47(56-30-31)20-24-52(25-21-47)37-10-6-34(7-11-37)45-40(32-4-2-1-3-5-32)13-8-35-26-38(53)12-15-41(35)45/h1-7,9-12,14-15,26-27,31,33,40,43,45,49,53H,8,13,16-25,28-30H2,(H,50,54,55)/t31-,40+,43+,45-/m1/s1.

What are the key properties of (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

(3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 756.96 g/mol, XLogP of 7.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-fluoro-4-[1-[[(3R)-8-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170728843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).