1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one

C28H37FN2O5 — CID 155993442

About 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one

1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one (PubChem CID 155993442) has the molecular formula C28H37FN2O5 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one
• PubChem CID: 155993442
• Molecular Formula: C28H37FN2O5
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.27
• IUPAC Name: 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one
• SMILES: O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)c1
• InChI: InChI=1S/C28H37FN2O5/c29-23-8-5-10-25(18-23)36-21-28(34)20-30(15-12-26(28)32)19-22-7-4-9-24(17-22)35-16-6-14-31-13-3-1-2-11-27(31)33/h4-5,7-10,17-18,26,32,34H,1-3,6,11-16,19-21H2/t26-,28-/m0/s1
• InChIKey: LALWXYKHGKKNDU-XCZPVHLTSA-N
• XLogP: 3.37
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one?

The IUPAC name of 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one (CID 155993442) is 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one.

What is the SMILES notation for 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one?

The canonical SMILES for 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one is O=C1CCCCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)c1.

What is the InChIKey of 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one?

The InChIKey is LALWXYKHGKKNDU-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H37FN2O5/c29-23-8-5-10-25(18-23)36-21-28(34)20-30(15-12-26(28)32)19-22-7-4-9-24(17-22)35-16-6-14-31-13-3-1-2-11-27(31)33/h4-5,7-10,17-18,26,32,34H,1-3,6,11-16,19-21H2/t26-,28-/m0/s1.

What are the key properties of 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one?

1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one has a molecular weight of 500.61 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one is sourced from PubChem (CID 155993442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).