benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C42H50FN3O6 — CID 68500702

About benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68500702) has the molecular formula C42H50FN3O6 and a molecular weight of 711.88 g/mol. Its IUPAC name is benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68500702
• Molecular Formula: C42H50FN3O6
• Molecular Weight: 711.88 g/mol
• Exact Mass: 711.37
• IUPAC Name: benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCNCCc4ccc(F)cc4)cc3)cc21
• InChI: InChI=1S/C42H50FN3O6/c1-48-25-5-22-45-24-27-50-40-17-10-34(28-39(40)45)31-51-41-29-46(42(47)52-30-33-6-3-2-4-7-33)23-19-38(41)35-11-15-37(16-12-35)49-26-21-44-20-18-32-8-13-36(43)14-9-32/h2-4,6-17,28,38,41,44H,5,18-27,29-31H2,1H3
• InChIKey: QMABWIXWZDTEBV-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.88
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68500702) is benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(OCCNCCc4ccc(F)cc4)cc3)cc21.

What is the InChIKey of benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is QMABWIXWZDTEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN3O6/c1-48-25-5-22-45-24-27-50-40-17-10-34(28-39(40)45)31-51-41-29-46(42(47)52-30-33-6-3-2-4-7-33)23-19-38(41)35-11-15-37(16-12-35)49-26-21-44-20-18-32-8-13-36(43)14-9-32/h2-4,6-17,28,38,41,44H,5,18-27,29-31H2,1H3.

What are the key properties of benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 711.88 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[2-[2-(4-fluorophenyl)ethylamino]ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68500702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).