3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene

C20H22FN3O — CID 129089657

IUPAC3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)CCCCCCCCO2
InChIInChI=1S/C20H22FN3O/c21-19-9-8-16-13-17(19)18-14-22-24-11-10-15(23-20(18)24)7-5-3-1-2-4-6-12-25-16/h8-11,13-14H,1-7,12H2
InChIKeyFNZHIYIFAJSMHO-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.81
Rot. Bonds

About 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene

3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene (PubChem CID 129089657) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene.

Molecular Properties

Compound Name3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
PubChem CID129089657
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
SMILESFc1ccc2cc1-c1cnn3ccc(nc13)CCCCCCCCO2
InChIInChI=1S/C20H22FN3O/c21-19-9-8-16-13-17(19)18-14-22-24-11-10-15(23-20(18)24)7-5-3-1-2-4-6-12-25-16/h8-11,13-14H,1-7,12H2
InChIKeyFNZHIYIFAJSMHO-UHFFFAOYSA-N
XLogP4.81
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene?
The IUPAC name of 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene (CID 129089657) is 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene.
What is the SMILES notation for 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene?
The canonical SMILES for 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene is Fc1ccc2cc1-c1cnn3ccc(nc13)CCCCCCCCO2.
What is the InChIKey of 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene?
The InChIKey is FNZHIYIFAJSMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-19-9-8-16-13-17(19)18-14-22-24-11-10-15(23-20(18)24)7-5-3-1-2-4-6-12-25-16/h8-11,13-14H,1-7,12H2.
What are the key properties of 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene?
3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene has a molecular weight of 339.41 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-oxa-19,20,23-triazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene is sourced from PubChem (CID 129089657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).