3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H49F2N5O5 — CID 170564465

About 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170564465) has the molecular formula C47H49F2N5O5 and a molecular weight of 801.94 g/mol. Its IUPAC name is 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170564465
• Molecular Formula: C47H49F2N5O5
• Molecular Weight: 801.94 g/mol
• Exact Mass: 801.37
• IUPAC Name: 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CC5(CCN(CC6CCN(c7ccc([C@H]8c9ccc(O)cc9OC[C@H]8c8ccc(F)cc8F)cc7)CC6)CC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H49F2N5O5/c48-32-3-8-37(40(49)22-32)39-26-59-42-23-35(55)7-10-38(42)44(39)30-1-4-33(5-2-30)52-17-13-29(14-18-52)24-51-19-15-47(16-20-51)27-53(28-47)34-6-9-36-31(21-34)25-54(46(36)58)41-11-12-43(56)50-45(41)57/h1-10,21-23,29,39,41,44,55H,11-20,24-28H2,(H,50,56,57)/t39-,41?,44-/m0/s1
• InChIKey: MNFRCQCAMIOPPT-QLXUEJMESA-N
• XLogP: 6.56
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.94
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170564465) is 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CC5(CCN(CC6CCN(c7ccc([C@H]8c9ccc(O)cc9OC[C@H]8c8ccc(F)cc8F)cc7)CC6)CC5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MNFRCQCAMIOPPT-QLXUEJMESA-N. The full InChI is InChI=1S/C47H49F2N5O5/c48-32-3-8-37(40(49)22-32)39-26-59-42-23-35(55)7-10-38(42)44(39)30-1-4-33(5-2-30)52-17-13-29(14-18-52)24-51-19-15-47(16-20-51)27-53(28-47)34-6-9-36-31(21-34)25-54(46(36)58)41-11-12-43(56)50-45(41)57/h1-10,21-23,29,39,41,44,55H,11-20,24-28H2,(H,50,56,57)/t39-,41?,44-/m0/s1.

What are the key properties of 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 801.94 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[7-[[1-[4-[(3R,4S)-3-(2,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170564465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).