5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride

C23H28ClFN2O2 — CID 22735765

IUPAC5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride
SMILESCl.Fc1ccc(OCCCN2CCC3c4cccc5c4N(CCO5)C3CC2)cc1
InChIInChI=1S/C23H27FN2O2.ClH/c24-17-5-7-18(8-6-17)27-15-2-11-25-12-9-19-20-3-1-4-22-23(20)26(14-16-28-22)21(19)10-13-25;/h1,3-8,19,21H,2,9-16H2;1H
InChIKeyBWEIJEFTUGPANF-UHFFFAOYSA-N
MW418.94 g/mol
LogP4.48
Rot. Bonds5

About 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride

5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride (PubChem CID 22735765) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride
PubChem CID22735765
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride
SMILESCl.Fc1ccc(OCCCN2CCC3c4cccc5c4N(CCO5)C3CC2)cc1
InChIInChI=1S/C23H27FN2O2.ClH/c24-17-5-7-18(8-6-17)27-15-2-11-25-12-9-19-20-3-1-4-22-23(20)26(14-16-28-22)21(19)10-13-25;/h1,3-8,19,21H,2,9-16H2;1H
InChIKeyBWEIJEFTUGPANF-UHFFFAOYSA-N
XLogP4.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride?
The IUPAC name of 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride (CID 22735765) is 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride.
What is the SMILES notation for 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride?
The canonical SMILES for 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride is Cl.Fc1ccc(OCCCN2CCC3c4cccc5c4N(CCO5)C3CC2)cc1.
What is the InChIKey of 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride?
The InChIKey is BWEIJEFTUGPANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2.ClH/c24-17-5-7-18(8-6-17)27-15-2-11-25-12-9-19-20-3-1-4-22-23(20)26(14-16-28-22)21(19)10-13-25;/h1,3-8,19,21H,2,9-16H2;1H.
What are the key properties of 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride?
5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene;hydrochloride is sourced from PubChem (CID 22735765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).