(3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H47F2N5O6 — CID 155172508

About (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155172508) has the molecular formula C45H47F2N5O6 and a molecular weight of 791.90 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155172508
• Molecular Formula: C45H47F2N5O6
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.35
• IUPAC Name: (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cccc(C2COc3cc(O)ccc3C2c2cc(F)c(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)c1
• InChI: InChI=1S/C45H47F2N5O6/c1-57-33-4-2-3-28(20-33)36-26-58-40-23-32(53)6-8-35(40)42(36)29-21-37(46)43(38(47)22-29)51-13-11-27(12-14-51)24-49-15-17-50(18-16-49)31-5-7-34-30(19-31)25-52(45(34)56)39-9-10-41(54)48-44(39)55/h2-8,19-23,27,36,39,42,53H,9-18,24-26H2,1H3,(H,48,54,55)/t36?,39-,42?/m0/s1
• InChIKey: NNMLMEGRUAFBLC-VJMAGUBQSA-N
• XLogP: 5.79
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.90
LogP ≤ 5	5.79
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-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155172508) is (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-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 (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(C2COc3cc(O)ccc3C2c2cc(F)c(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)c1.

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

The InChIKey is NNMLMEGRUAFBLC-VJMAGUBQSA-N. The full InChI is InChI=1S/C45H47F2N5O6/c1-57-33-4-2-3-28(20-33)36-26-58-40-23-32(53)6-8-35(40)42(36)29-21-37(46)43(38(47)22-29)51-13-11-27(12-14-51)24-49-15-17-50(18-16-49)31-5-7-34-30(19-31)25-52(45(34)56)39-9-10-41(54)48-44(39)55/h2-8,19-23,27,36,39,42,53H,9-18,24-26H2,1H3,(H,48,54,55)/t36?,39-,42?/m0/s1.

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

(3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-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 791.90 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[2,6-difluoro-4-[7-hydroxy-3-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-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 155172508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).