(4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione

C45H47FN4O5 — CID 158164492

About (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione

(4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione (PubChem CID 158164492) has the molecular formula C45H47FN4O5 and a molecular weight of 742.89 g/mol. Its IUPAC name is (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione
• PubChem CID: 158164492
• Molecular Formula: C45H47FN4O5
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.35
• IUPAC Name: (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6F)CC5)CC4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C45H47FN4O5/c46-39-23-31(44-37-11-8-35(52)25-43(37)55-28-38(44)30-4-2-1-3-5-30)6-12-40(39)49-16-14-29(15-17-49)26-47-18-20-48(21-19-47)33-7-10-36-32(22-33)27-50(45(36)54)41-13-9-34(51)24-42(41)53/h1-8,10-12,22-23,25,29,38,41,44,52H,9,13-21,24,26-28H2/t38-,41+,44?/m1/s1
• InChIKey: FWRFYPPOZTVPOX-CEMKZEJGSA-N
• XLogP: 6.52
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione?

The IUPAC name of (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione (CID 158164492) is (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione.

What is the SMILES notation for (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione?

The canonical SMILES for (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6F)CC5)CC4)ccc3C2=O)C(=O)C1.

What is the InChIKey of (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione?

The InChIKey is FWRFYPPOZTVPOX-CEMKZEJGSA-N. The full InChI is InChI=1S/C45H47FN4O5/c46-39-23-31(44-37-11-8-35(52)25-43(37)55-28-38(44)30-4-2-1-3-5-30)6-12-40(39)49-16-14-29(15-17-49)26-47-18-20-48(21-19-47)33-7-10-36-32(22-33)27-50(45(36)54)41-13-9-34(51)24-42(41)53/h1-8,10-12,22-23,25,29,38,41,44,52H,9,13-21,24,26-28H2/t38-,41+,44?/m1/s1.

What are the key properties of (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione?

(4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione has a molecular weight of 742.89 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[6-[4-[[1-[2-fluoro-4-[(3S)-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]cyclohexane-1,3-dione is sourced from PubChem (CID 158164492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).