6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride

C18H24ClFN2O — CID 86252407

IUPAC6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride
SMILESCCCCN1CCC(Oc2cc3ccncc3cc2F)CC1.Cl
InChIInChI=1S/C18H23FN2O.ClH/c1-2-3-8-21-9-5-16(6-10-21)22-18-12-14-4-7-20-13-15(14)11-17(18)19;/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3;1H
InChIKeyZVSAQAOUJVKIBU-UHFFFAOYSA-N
MW338.85 g/mol
LogP4.44
Rot. Bonds5

About 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride

6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride (PubChem CID 86252407) has the molecular formula C18H24ClFN2O and a molecular weight of 338.85 g/mol. Its IUPAC name is 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride
PubChem CID86252407
Molecular FormulaC18H24ClFN2O
Molecular Weight338.85 g/mol
Exact Mass338.16
IUPAC Name6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride
SMILESCCCCN1CCC(Oc2cc3ccncc3cc2F)CC1.Cl
InChIInChI=1S/C18H23FN2O.ClH/c1-2-3-8-21-9-5-16(6-10-21)22-18-12-14-4-7-20-13-15(14)11-17(18)19;/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3;1H
InChIKeyZVSAQAOUJVKIBU-UHFFFAOYSA-N
XLogP4.44
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride?
The IUPAC name of 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride (CID 86252407) is 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride.
What is the SMILES notation for 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride?
The canonical SMILES for 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride is CCCCN1CCC(Oc2cc3ccncc3cc2F)CC1.Cl.
What is the InChIKey of 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride?
The InChIKey is ZVSAQAOUJVKIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O.ClH/c1-2-3-8-21-9-5-16(6-10-21)22-18-12-14-4-7-20-13-15(14)11-17(18)19;/h4,7,11-13,16H,2-3,5-6,8-10H2,1H3;1H.
What are the key properties of 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride?
6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride has a molecular weight of 338.85 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-butylpiperidin-4-yl)oxy-7-fluoroisoquinoline;hydrochloride is sourced from PubChem (CID 86252407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).