(3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine

C17H17FN2OS — CID 135145276

IUPAC(3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine
SMILESCNCC[C@@H](Oc1cccc2cnccc12)c1ccc(F)s1
InChIInChI=1S/C17H17FN2OS/c1-19-9-8-15(16-5-6-17(18)22-16)21-14-4-2-3-12-11-20-10-7-13(12)14/h2-7,10-11,15,19H,8-9H2,1H3/t15-/m1/s1
InChIKeyVSPQUEJVFMLXRB-OAHLLOKOSA-N
MW316.40 g/mol
LogP4.16
Rot. Bonds6

About (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine

(3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine (PubChem CID 135145276) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name(3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine
PubChem CID135145276
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name(3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine
SMILESCNCC[C@@H](Oc1cccc2cnccc12)c1ccc(F)s1
InChIInChI=1S/C17H17FN2OS/c1-19-9-8-15(16-5-6-17(18)22-16)21-14-4-2-3-12-11-20-10-7-13(12)14/h2-7,10-11,15,19H,8-9H2,1H3/t15-/m1/s1
InChIKeyVSPQUEJVFMLXRB-OAHLLOKOSA-N
XLogP4.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine?
The IUPAC name of (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine (CID 135145276) is (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine.
What is the SMILES notation for (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine?
The canonical SMILES for (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine is CNCC[C@@H](Oc1cccc2cnccc12)c1ccc(F)s1.
What is the InChIKey of (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine?
The InChIKey is VSPQUEJVFMLXRB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-19-9-8-15(16-5-6-17(18)22-16)21-14-4-2-3-12-11-20-10-7-13(12)14/h2-7,10-11,15,19H,8-9H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine?
(3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine has a molecular weight of 316.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-fluorothiophen-2-yl)-3-isoquinolin-5-yloxy-N-methylpropan-1-amine is sourced from PubChem (CID 135145276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).