3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile

C23H22FN3O — CID 91585849

IUPAC3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C2CCCc3oc(C4=CCCCC=C/C=N\4)nc3C2)c1
InChIInChI=1S/C23H22FN3O/c24-19-12-16(15-25)11-18(13-19)17-7-6-9-22-21(14-17)27-23(28-22)20-8-4-2-1-3-5-10-26-20/h3,5,8,10-13,17H,1-2,4,6-7,9,14H2/b5-3?,20-8?,26-10-
InChIKeyZFOZUIYJBOWDBU-PZQARJARSA-N
MW375.45 g/mol
LogP5.50
Rot. Bonds2

About 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile

3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile (PubChem CID 91585849) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile
PubChem CID91585849
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C2CCCc3oc(C4=CCCCC=C/C=N\4)nc3C2)c1
InChIInChI=1S/C23H22FN3O/c24-19-12-16(15-25)11-18(13-19)17-7-6-9-22-21(14-17)27-23(28-22)20-8-4-2-1-3-5-10-26-20/h3,5,8,10-13,17H,1-2,4,6-7,9,14H2/b5-3?,20-8?,26-10-
InChIKeyZFOZUIYJBOWDBU-PZQARJARSA-N
XLogP5.50
TPSA62.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile (CID 91585849) is 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(C2CCCc3oc(C4=CCCCC=C/C=N\4)nc3C2)c1.
What is the InChIKey of 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile?
The InChIKey is ZFOZUIYJBOWDBU-PZQARJARSA-N. The full InChI is InChI=1S/C23H22FN3O/c24-19-12-16(15-25)11-18(13-19)17-7-6-9-22-21(14-17)27-23(28-22)20-8-4-2-1-3-5-10-26-20/h3,5,8,10-13,17H,1-2,4,6-7,9,14H2/b5-3?,20-8?,26-10-.
What are the key properties of 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile?
3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile has a molecular weight of 375.45 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,6-dihydro-4H-azonin-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 91585849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).