(3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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

C45H48FN5O6 — CID 155196669

About (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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 155196669) has the molecular formula C45H48FN5O6 and a molecular weight of 773.91 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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: 155196669
• Molecular Formula: C45H48FN5O6
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.36
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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: COc1cc([C@H]2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)ccc1F
• InChI: InChI=1S/C45H48FN5O6/c1-56-41-23-30(4-11-38(41)46)37-27-57-40-24-34(52)8-10-36(40)43(37)29-2-5-32(6-3-29)49-16-14-28(15-17-49)25-48-18-20-50(21-19-48)33-7-9-35-31(22-33)26-51(45(35)55)39-12-13-42(53)47-44(39)54/h2-11,22-24,28,37,39,43,52H,12-21,25-27H2,1H3,(H,47,53,54)/t37-,39+,43?/m1/s1
• InChIKey: BCWIYDBSWKUWOR-FSDYFKCFSA-N
• XLogP: 5.65
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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 155196669) is (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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 COc1cc([C@H]2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)ccc1F.

What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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 BCWIYDBSWKUWOR-FSDYFKCFSA-N. The full InChI is InChI=1S/C45H48FN5O6/c1-56-41-23-30(4-11-38(41)46)37-27-57-40-24-34(52)8-10-36(40)43(37)29-2-5-32(6-3-29)49-16-14-28(15-17-49)25-48-18-20-50(21-19-48)33-7-9-35-31(22-33)26-51(45(35)55)39-12-13-42(53)47-44(39)54/h2-11,22-24,28,37,39,43,52H,12-21,25-27H2,1H3,(H,47,53,54)/t37-,39+,43?/m1/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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 773.91 g/mol, XLogP of 5.65, 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-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-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 155196669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).