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

C44H47FN4O6 — CID 166661910

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

3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166661910) has the molecular formula C44H47FN4O6 and a molecular weight of 746.88 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166661910
• Molecular Formula: C44H47FN4O6
• Molecular Weight: 746.88 g/mol
• Exact Mass: 746.35
• IUPAC Name: 3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(F)ccc1[C@H]1COc2cc(O)ccc2C1c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C44H47FN4O6/c1-28-23-31(45)7-12-35(28)38-27-55-40-25-33(50)9-14-37(40)42(38)29-5-10-34(11-6-29)54-22-4-2-3-17-47-18-20-48(21-19-47)32-8-13-36-30(24-32)26-49(44(36)53)39-15-16-41(51)46-43(39)52/h5-14,23-25,38-39,42,50H,2-4,15-22,26-27H2,1H3,(H,46,51,52)/t38-,39?,42?/m1/s1
• InChIKey: UNHPGLZGNNOMPH-RMBUTOMPSA-N
• XLogP: 6.28
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.88
LogP ≤ 5	6.28
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)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166661910) is 3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]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)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(F)ccc1[C@H]1COc2cc(O)ccc2C1c1ccc(OCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

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

The InChIKey is UNHPGLZGNNOMPH-RMBUTOMPSA-N. The full InChI is InChI=1S/C44H47FN4O6/c1-28-23-31(45)7-12-35(28)38-27-55-40-25-33(50)9-14-37(40)42(38)29-5-10-34(11-6-29)54-22-4-2-3-17-47-18-20-48(21-19-47)32-8-13-36-30(24-32)26-49(44(36)53)39-15-16-41(51)46-43(39)52/h5-14,23-25,38-39,42,50H,2-4,15-22,26-27H2,1H3,(H,46,51,52)/t38-,39?,42?/m1/s1.

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

3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 746.88 g/mol, XLogP of 6.28, 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)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166661910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).