4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride

C19H23ClFNO — CID 23619163

IUPAC4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CC2CC=CC3CC32C1)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO.ClH/c20-17-8-6-14(7-9-17)18(22)5-2-10-21-12-16-4-1-3-15-11-19(15,16)13-21;/h1,3,6-9,15-16H,2,4-5,10-13H2;1H
InChIKeyXZIIEBZLUICVFW-UHFFFAOYSA-N
MW335.85 g/mol
LogP4.11
Rot. Bonds5

About 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 23619163) has the molecular formula C19H23ClFNO and a molecular weight of 335.85 g/mol. Its IUPAC name is 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID23619163
Molecular FormulaC19H23ClFNO
Molecular Weight335.85 g/mol
Exact Mass335.15
IUPAC Name4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CC2CC=CC3CC32C1)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO.ClH/c20-17-8-6-14(7-9-17)18(22)5-2-10-21-12-16-4-1-3-15-11-19(15,16)13-21;/h1,3,6-9,15-16H,2,4-5,10-13H2;1H
InChIKeyXZIIEBZLUICVFW-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 23619163) is 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride is Cl.O=C(CCCN1CC2CC=CC3CC32C1)c1ccc(F)cc1.
What is the InChIKey of 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is XZIIEBZLUICVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO.ClH/c20-17-8-6-14(7-9-17)18(22)5-2-10-21-12-16-4-1-3-15-11-19(15,16)13-21;/h1,3,6-9,15-16H,2,4-5,10-13H2;1H.
What are the key properties of 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 335.85 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-azatricyclo[5.3.0.01,3]dec-4-en-9-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 23619163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).