6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C33H39FN2O6 — CID 68501747

About 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 68501747) has the molecular formula C33H39FN2O6 and a molecular weight of 578.68 g/mol. Its IUPAC name is 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
• PubChem CID: 68501747
• Molecular Formula: C33H39FN2O6
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
• SMILES: COCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4cccc(F)c4)cc3)cc21
• InChI: InChI=1S/C33H39FN2O6/c1-38-16-3-15-36-30-19-24(7-12-31(30)42-23-33(36)37)22-41-32-21-35-14-13-29(32)25-8-10-27(11-9-25)39-17-4-18-40-28-6-2-5-26(34)20-28/h2,5-12,19-20,29,32,35H,3-4,13-18,21-23H2,1H3
• InChIKey: LMMYYMQEITYOIJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The IUPAC name of 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 68501747) is 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(COC3CNCCC3c3ccc(OCCCOc4cccc(F)c4)cc3)cc21.

What is the InChIKey of 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

The InChIKey is LMMYYMQEITYOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O6/c1-38-16-3-15-36-30-19-24(7-12-31(30)42-23-33(36)37)22-41-32-21-35-14-13-29(32)25-8-10-27(11-9-25)39-17-4-18-40-28-6-2-5-26(34)20-28/h2,5-12,19-20,29,32,35H,3-4,13-18,21-23H2,1H3.

What are the key properties of 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?

6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 578.68 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[3-(3-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 68501747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).