2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate

C17H21FN2O3S — CID 21096929

IUPAC2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(c2nccc3cc(F)ccc23)CC1
InChIInChI=1S/C17H21FN2O3S/c1-24(21,22)23-11-7-13-5-9-20(10-6-13)17-16-3-2-15(18)12-14(16)4-8-19-17/h2-4,8,12-13H,5-7,9-11H2,1H3
InChIKeyOWFDIDAYTXWDFZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.96
Rot. Bonds5

About 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate

2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 21096929) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID21096929
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(c2nccc3cc(F)ccc23)CC1
InChIInChI=1S/C17H21FN2O3S/c1-24(21,22)23-11-7-13-5-9-20(10-6-13)17-16-3-2-15(18)12-14(16)4-8-19-17/h2-4,8,12-13H,5-7,9-11H2,1H3
InChIKeyOWFDIDAYTXWDFZ-UHFFFAOYSA-N
XLogP2.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate (CID 21096929) is 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CCN(c2nccc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is OWFDIDAYTXWDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-24(21,22)23-11-7-13-5-9-20(10-6-13)17-16-3-2-15(18)12-14(16)4-8-19-17/h2-4,8,12-13H,5-7,9-11H2,1H3.
What are the key properties of 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate?
2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 352.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 21096929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).