6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one

C15H17FN2O — CID 82151065

IUPAC6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one
SMILESO=c1c2ccc(F)cc2ccn1CC1CCNCC1
InChIInChI=1S/C15H17FN2O/c16-13-1-2-14-12(9-13)5-8-18(15(14)19)10-11-3-6-17-7-4-11/h1-2,5,8-9,11,17H,3-4,6-7,10H2
InChIKeyGMAPAOALSGKPQD-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.14
Rot. Bonds2

About 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one

6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one (PubChem CID 82151065) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one
PubChem CID82151065
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one
SMILESO=c1c2ccc(F)cc2ccn1CC1CCNCC1
InChIInChI=1S/C15H17FN2O/c16-13-1-2-14-12(9-13)5-8-18(15(14)19)10-11-3-6-17-7-4-11/h1-2,5,8-9,11,17H,3-4,6-7,10H2
InChIKeyGMAPAOALSGKPQD-UHFFFAOYSA-N
XLogP2.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one?
The IUPAC name of 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one (CID 82151065) is 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one.
What is the SMILES notation for 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one?
The canonical SMILES for 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one is O=c1c2ccc(F)cc2ccn1CC1CCNCC1.
What is the InChIKey of 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one?
The InChIKey is GMAPAOALSGKPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c16-13-1-2-14-12(9-13)5-8-18(15(14)19)10-11-3-6-17-7-4-11/h1-2,5,8-9,11,17H,3-4,6-7,10H2.
What are the key properties of 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one?
6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one has a molecular weight of 260.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(piperidin-4-ylmethyl)isoquinolin-1-one is sourced from PubChem (CID 82151065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).