3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H52FN5O6 — CID 155172602

About 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155172602) has the molecular formula C47H52FN5O6 and a molecular weight of 801.96 g/mol. Its IUPAC name is 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155172602
• Molecular Formula: C47H52FN5O6
• Molecular Weight: 801.96 g/mol
• Exact Mass: 801.39
• IUPAC Name: 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cccc(C2C(c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)c3ccc(O)cc3OC2(C)C)c1
• InChI: InChI=1S/C47H52FN5O6/c1-47(2)44(31-5-4-6-35(24-31)58-3)43(37-11-9-34(54)26-41(37)59-47)30-7-12-39(38(48)25-30)52-17-15-29(16-18-52)27-50-19-21-51(22-20-50)33-8-10-36-32(23-33)28-53(46(36)57)40-13-14-42(55)49-45(40)56/h4-12,23-26,29,40,43-44,54H,13-22,27-28H2,1-3H3,(H,49,55,56)
• InChIKey: SEYVYLNOXUYBPH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.96
LogP ≤ 5	6.43
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 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155172602) is 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(C2C(c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c(F)c3)c3ccc(O)cc3OC2(C)C)c1.

What is the InChIKey of 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SEYVYLNOXUYBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52FN5O6/c1-47(2)44(31-5-4-6-35(24-31)58-3)43(37-11-9-34(54)26-41(37)59-47)30-7-12-39(38(48)25-30)52-17-15-29(16-18-52)27-50-19-21-51(22-20-50)33-8-10-36-32(23-33)28-53(46(36)57)40-13-14-42(55)49-45(40)56/h4-12,23-26,29,40,43-44,54H,13-22,27-28H2,1-3H3,(H,49,55,56).

What are the key properties of 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 801.96 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[2-fluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155172602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).