(3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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

C44H46FN5O5 — CID 155172545

About (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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 155172545) has the molecular formula C44H46FN5O5 and a molecular weight of 743.88 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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: 155172545
• Molecular Formula: C44H46FN5O5
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.35
• IUPAC Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H46FN5O5/c45-37-23-30(42-35-10-8-33(51)24-40(35)55-27-36(42)29-4-2-1-3-5-29)6-11-38(37)49-16-14-28(15-17-49)25-47-18-20-48(21-19-47)32-7-9-34-31(22-32)26-50(44(34)54)39-12-13-41(52)46-43(39)53/h1-11,22-24,28,36,39,42,51H,12-21,25-27H2,(H,46,52,53)/t36-,39+,42-/m1/s1
• InChIKey: DFRVIUOFCDWFGR-QLMCDVMBSA-N
• XLogP: 5.64
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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 155172545) is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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 O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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 DFRVIUOFCDWFGR-QLMCDVMBSA-N. The full InChI is InChI=1S/C44H46FN5O5/c45-37-23-30(42-35-10-8-33(51)24-40(35)55-27-36(42)29-4-2-1-3-5-29)6-11-38(37)49-16-14-28(15-17-49)25-47-18-20-48(21-19-47)32-7-9-34-31(22-32)26-50(44(34)54)39-12-13-41(52)46-43(39)53/h1-11,22-24,28,36,39,42,51H,12-21,25-27H2,(H,46,52,53)/t36-,39+,42-/m1/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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 743.88 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-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 155172545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).