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

C44H45F2N5O5 — CID 155196560

About (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-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)-3-(4-fluorophenyl)-7-hydroxy-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 155196560) has the molecular formula C44H45F2N5O5 and a molecular weight of 761.87 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-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)-3-(4-fluorophenyl)-7-hydroxy-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: 155196560
• Molecular Formula: C44H45F2N5O5
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.34
• IUPAC Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-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]7c7ccc(F)cc7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H45F2N5O5/c45-31-4-1-28(2-5-31)36-26-56-40-23-33(52)7-9-35(40)42(36)29-3-10-38(37(46)22-29)50-15-13-27(14-16-50)24-48-17-19-49(20-18-48)32-6-8-34-30(21-32)25-51(44(34)55)39-11-12-41(53)47-43(39)54/h1-10,21-23,27,36,39,42,52H,11-20,24-26H2,(H,47,53,54)/t36-,39+,42-/m1/s1
• InChIKey: WJHJDJDFNXRWSX-QLMCDVMBSA-N
• XLogP: 5.78
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	5.78
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)-3-(4-fluorophenyl)-7-hydroxy-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)-3-(4-fluorophenyl)-7-hydroxy-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 155196560) is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-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)-3-(4-fluorophenyl)-7-hydroxy-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)-3-(4-fluorophenyl)-7-hydroxy-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]7c7ccc(F)cc7)cc6F)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-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 WJHJDJDFNXRWSX-QLMCDVMBSA-N. The full InChI is InChI=1S/C44H45F2N5O5/c45-31-4-1-28(2-5-31)36-26-56-40-23-33(52)7-9-35(40)42(36)29-3-10-38(37(46)22-29)50-15-13-27(14-16-50)24-48-17-19-49(20-18-48)32-6-8-34-30(21-32)25-51(44(34)55)39-11-12-41(53)47-43(39)54/h1-10,21-23,27,36,39,42,52H,11-20,24-26H2,(H,47,53,54)/t36-,39+,42-/m1/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3S,4R)-3-(4-fluorophenyl)-7-hydroxy-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)-3-(4-fluorophenyl)-7-hydroxy-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 761.87 g/mol, XLogP of 5.78, 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)-3-(4-fluorophenyl)-7-hydroxy-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 155196560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).