3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H43F3N4O6 — CID 155196511

About 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155196511) has the molecular formula C43H43F3N4O6 and a molecular weight of 768.83 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155196511
• Molecular Formula: C43H43F3N4O6
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.31
• IUPAC Name: 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccc(F)c(F)c6)cc5F)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H43F3N4O6/c44-34-10-4-26(21-35(34)45)33-25-56-39-23-30(51)7-9-32(39)41(33)27-5-12-38(36(46)22-27)55-19-3-1-2-14-48-15-17-49(18-16-48)29-6-8-31-28(20-29)24-50(43(31)54)37-11-13-40(52)47-42(37)53/h4-10,12,20-23,33,37,41,51H,1-3,11,13-19,24-25H2,(H,47,52,53)/t33-,37?,41-/m1/s1
• InChIKey: GIYMGZMBCNEGDE-PVIUFVGDSA-N
• XLogP: 6.25
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155196511) is 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccc(F)c(F)c6)cc5F)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GIYMGZMBCNEGDE-PVIUFVGDSA-N. The full InChI is InChI=1S/C43H43F3N4O6/c44-34-10-4-26(21-35(34)45)33-25-56-39-23-30(51)7-9-32(39)41(33)27-5-12-38(36(46)22-27)55-19-3-1-2-14-48-15-17-49(18-16-48)29-6-8-31-28(20-29)24-50(43(31)54)37-11-13-40(52)47-42(37)53/h4-10,12,20-23,33,37,41,51H,1-3,11,13-19,24-25H2,(H,47,52,53)/t33-,37?,41-/m1/s1.

What are the key properties of 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 768.83 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155196511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).