[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone

C25H35FN2O4 — CID 146623594

About [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone (PubChem CID 146623594) has the molecular formula C25H35FN2O4 and a molecular weight of 446.56 g/mol. Its IUPAC name is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
• PubChem CID: 146623594
• Molecular Formula: C25H35FN2O4
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.26
• IUPAC Name: [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
• SMILES: COCCOC1CN(C(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1
• InChI: InChI=1S/C25H35FN2O4/c1-30-12-13-31-22-16-28(17-22)23(29)25-9-6-24(7-10-25,8-11-25)20-2-4-21(5-3-20)32-18-19(14-26)15-27/h2-5,14,22H,6-13,15-18,27H2,1H3/b19-14+
• InChIKey: CJNIESNDGANPST-XMHGGMMESA-N
• XLogP: 3.34
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone?

The IUPAC name of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone (CID 146623594) is [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone.

What is the SMILES notation for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone?

The canonical SMILES for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone is COCCOC1CN(C(=O)C23CCC(c4ccc(OC/C(=C/F)CN)cc4)(CC2)CC3)C1.

What is the InChIKey of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone?

The InChIKey is CJNIESNDGANPST-XMHGGMMESA-N. The full InChI is InChI=1S/C25H35FN2O4/c1-30-12-13-31-22-16-28(17-22)23(29)25-9-6-24(7-10-25,8-11-25)20-2-4-21(5-3-20)32-18-19(14-26)15-27/h2-5,14,22H,6-13,15-18,27H2,1H3/b19-14+.

What are the key properties of [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone?

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone has a molecular weight of 446.56 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone is sourced from PubChem (CID 146623594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).