(3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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

C45H47F2N5O5 — CID 155172456

About (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 155172456) has the molecular formula C45H47F2N5O5 and a molecular weight of 775.90 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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: 155172456
• Molecular Formula: C45H47F2N5O5
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.35
• IUPAC Name: (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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: Cc1cc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)ccc1F
• InChI: InChI=1S/C45H47F2N5O5/c1-27-20-29(2-8-37(27)46)36-26-57-41-23-33(53)5-7-35(41)43(36)30-3-9-39(38(47)22-30)51-14-12-28(13-15-51)24-49-16-18-50(19-17-49)32-4-6-34-31(21-32)25-52(45(34)56)40-10-11-42(54)48-44(40)55/h2-9,20-23,28,36,40,43,53H,10-19,24-26H2,1H3,(H,48,54,55)/t36-,40-,43-/m0/s1
• InChIKey: DTNNTYZQAHXYQF-FAWHFOFHSA-N
• XLogP: 6.09
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	6.09
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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 155172456) is (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 Cc1cc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)c(F)c2)ccc1F.

What is the InChIKey of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 DTNNTYZQAHXYQF-FAWHFOFHSA-N. The full InChI is InChI=1S/C45H47F2N5O5/c1-27-20-29(2-8-37(27)46)36-26-57-41-23-33(53)5-7-35(41)43(36)30-3-9-39(38(47)22-30)51-14-12-28(13-15-51)24-49-16-18-50(19-17-49)32-4-6-34-31(21-32)25-52(45(34)56)40-10-11-42(54)48-44(40)55/h2-9,20-23,28,36,40,43,53H,10-19,24-26H2,1H3,(H,48,54,55)/t36-,40-,43-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[2-fluoro-4-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 775.90 g/mol, XLogP of 6.09, 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-[(3R,4S)-3-(4-fluoro-3-methylphenyl)-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 155172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).