5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one

C47H53FN4O2 — CID 164535922

About 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one

5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one (PubChem CID 164535922) has the molecular formula C47H53FN4O2 and a molecular weight of 724.96 g/mol. Its IUPAC name is 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one
• PubChem CID: 164535922
• Molecular Formula: C47H53FN4O2
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.42
• IUPAC Name: 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one
• SMILES: C=CCCC(C=C)N1Cc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7CCC6c6ccccc6)c(F)c5)CC4)CC3)ccc2C1=O
• InChI: InChI=1S/C47H53FN4O2/c1-3-5-11-37(4-2)52-32-36-28-38(13-17-43(36)47(52)54)51-26-24-49(25-27-51)31-33-20-22-50(23-21-33)39-14-18-44(45(48)30-39)46-41(34-9-7-6-8-10-34)16-12-35-29-40(53)15-19-42(35)46/h3-4,6-10,13-15,17-19,28-30,33,37,41,46,53H,1-2,5,11-12,16,20-27,31-32H2
• InChIKey: XQAWILDXADHPFZ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one?

The IUPAC name of 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one (CID 164535922) is 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one?

The canonical SMILES for 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one is C=CCCC(C=C)N1Cc2cc(N3CCN(CC4CCN(c5ccc(C6c7ccc(O)cc7CCC6c6ccccc6)c(F)c5)CC4)CC3)ccc2C1=O.

What is the InChIKey of 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one?

The InChIKey is XQAWILDXADHPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FN4O2/c1-3-5-11-37(4-2)52-32-36-28-38(13-17-43(36)47(52)54)51-26-24-49(25-27-51)31-33-20-22-50(23-21-33)39-14-18-44(45(48)30-39)46-41(34-9-7-6-8-10-34)16-12-35-29-40(53)15-19-42(35)46/h3-4,6-10,13-15,17-19,28-30,33,37,41,46,53H,1-2,5,11-12,16,20-27,31-32H2.

What are the key properties of 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one?

5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one has a molecular weight of 724.96 g/mol, XLogP of 8.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[3-fluoro-4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-hepta-1,6-dien-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 164535922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).