6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride

C17H20ClFN2O — CID 118114426

IUPAC6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2c(F)cc(C3CC3)cc2ccn1[C@@H]1CCCNC1
InChIInChI=1S/C17H19FN2O.ClH/c18-15-9-13(11-3-4-11)8-12-5-7-20(17(21)16(12)15)14-2-1-6-19-10-14;/h5,7-9,11,14,19H,1-4,6,10H2;1H/t14-;/m1./s1
InChIKeyVNJZEWKGXSXURP-PFEQFJNWSA-N
MW322.81 g/mol
LogP3.36
Rot. Bonds2

About 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride

6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride (PubChem CID 118114426) has the molecular formula C17H20ClFN2O and a molecular weight of 322.81 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride
PubChem CID118114426
Molecular FormulaC17H20ClFN2O
Molecular Weight322.81 g/mol
Exact Mass322.12
IUPAC Name6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2c(F)cc(C3CC3)cc2ccn1[C@@H]1CCCNC1
InChIInChI=1S/C17H19FN2O.ClH/c18-15-9-13(11-3-4-11)8-12-5-7-20(17(21)16(12)15)14-2-1-6-19-10-14;/h5,7-9,11,14,19H,1-4,6,10H2;1H/t14-;/m1./s1
InChIKeyVNJZEWKGXSXURP-PFEQFJNWSA-N
XLogP3.36
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride?
The IUPAC name of 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride (CID 118114426) is 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride?
The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride is Cl.O=c1c2c(F)cc(C3CC3)cc2ccn1[C@@H]1CCCNC1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride?
The InChIKey is VNJZEWKGXSXURP-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H19FN2O.ClH/c18-15-9-13(11-3-4-11)8-12-5-7-20(17(21)16(12)15)14-2-1-6-19-10-14;/h5,7-9,11,14,19H,1-4,6,10H2;1H/t14-;/m1./s1.
What are the key properties of 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride?
6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride has a molecular weight of 322.81 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[(3R)-piperidin-3-yl]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 118114426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).