5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C39H40F2N4O3 — CID 174264799

About 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 174264799) has the molecular formula C39H40F2N4O3 and a molecular weight of 650.77 g/mol. Its IUPAC name is 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 174264799
• Molecular Formula: C39H40F2N4O3
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.31
• IUPAC Name: 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OCC6c6ccc(F)cc6)cc5F)CC4)CC3)ccc21
• InChI: InChI=1S/C39H40F2N4O3/c40-29-4-1-26(2-5-29)34-24-48-37-21-31(46)7-9-33(37)38(34)27-3-10-36(35(41)20-27)45-13-11-25(12-14-45)23-43-15-17-44(18-16-43)30-6-8-32-28(19-30)22-42-39(32)47/h1-10,19-21,25,34,38,46H,11-18,22-24H2,(H,42,47)
• InChIKey: UIPPPKHQKGPKLD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 174264799) is 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7OCC6c6ccc(F)cc6)cc5F)CC4)CC3)ccc21.

What is the InChIKey of 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is UIPPPKHQKGPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O3/c40-29-4-1-26(2-5-29)34-24-48-37-21-31(46)7-9-33(37)38(34)27-3-10-36(35(41)20-27)45-13-11-25(12-14-45)23-43-15-17-44(18-16-43)30-6-8-32-28(19-30)22-42-39(32)47/h1-10,19-21,25,34,38,46H,11-18,22-24H2,(H,42,47).

What are the key properties of 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?

5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 650.77 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[2-fluoro-4-[3-(4-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 174264799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).