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

C23H27FN2O2 — CID 22735766

IUPAC5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene
SMILESFc1ccc(OCCCN2CCC3c4cccc5c4N(CCO5)C3CC2)cc1
InChIInChI=1S/C23H27FN2O2/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
InChIKeyULMDSVZPEXCYGM-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.06
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

5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene (PubChem CID 22735766) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 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.

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
PubChem CID22735766
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene
SMILESFc1ccc(OCCCN2CCC3c4cccc5c4N(CCO5)C3CC2)cc1
InChIInChI=1S/C23H27FN2O2/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
InChIKeyULMDSVZPEXCYGM-UHFFFAOYSA-N
XLogP4.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.06
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?
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 (CID 22735766) is 5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene.
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?
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 is 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?
The InChIKey is ULMDSVZPEXCYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/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.
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?
5-[3-(4-fluorophenoxy)propyl]-14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-triene has a molecular weight of 382.48 g/mol, XLogP of 4.06, 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 is sourced from PubChem (CID 22735766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).