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

C45H48FN5O5 — CID 155172515

About (3S)-3-[6-[4-[[1-[4-[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-[4-[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 155172515) has the molecular formula C45H48FN5O5 and a molecular weight of 757.91 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[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-[4-[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: 155172515
• Molecular Formula: C45H48FN5O5
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.36
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[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(C2COc3cc(O)ccc3C2c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)ccc1F
• InChI: InChI=1S/C45H48FN5O5/c1-28-22-31(4-11-39(28)46)38-27-56-41-24-35(52)8-10-37(41)43(38)30-2-5-33(6-3-30)49-16-14-29(15-17-49)25-48-18-20-50(21-19-48)34-7-9-36-32(23-34)26-51(45(36)55)40-12-13-42(53)47-44(40)54/h2-11,22-24,29,38,40,43,52H,12-21,25-27H2,1H3,(H,47,53,54)/t38?,40-,43?/m0/s1
• InChIKey: QWEPWHNXJYEXHK-FLUFXBSXSA-N
• XLogP: 5.95
• 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	757.91
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[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-[4-[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 155172515) is (3S)-3-[6-[4-[[1-[4-[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-[4-[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-[4-[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(C2COc3cc(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-[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 QWEPWHNXJYEXHK-FLUFXBSXSA-N. The full InChI is InChI=1S/C45H48FN5O5/c1-28-22-31(4-11-39(28)46)38-27-56-41-24-35(52)8-10-37(41)43(38)30-2-5-33(6-3-30)49-16-14-29(15-17-49)25-48-18-20-50(21-19-48)34-7-9-36-32(23-34)26-51(45(36)55)40-12-13-42(53)47-44(40)54/h2-11,22-24,29,38,40,43,52H,12-21,25-27H2,1H3,(H,47,53,54)/t38?,40-,43?/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[4-[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-[4-[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 757.91 g/mol, XLogP of 5.95, 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-[4-[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 155172515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).