(3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine

C17H17FN2OS — CID 135145255

IUPAC(3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccncc12)c1sccc1F
InChIInChI=1S/C17H17FN2OS/c1-19-8-6-16(17-14(18)7-10-22-17)21-15-4-2-3-12-5-9-20-11-13(12)15/h2-5,7,9-11,16,19H,6,8H2,1H3/t16-/m0/s1
InChIKeyKNCJEJULKKTIEE-INIZCTEOSA-N
MW316.40 g/mol
LogP4.16
Rot. Bonds6

About (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine

(3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine (PubChem CID 135145255) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine
PubChem CID135145255
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name(3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine
SMILESCNCC[C@H](Oc1cccc2ccncc12)c1sccc1F
InChIInChI=1S/C17H17FN2OS/c1-19-8-6-16(17-14(18)7-10-22-17)21-15-4-2-3-12-5-9-20-11-13(12)15/h2-5,7,9-11,16,19H,6,8H2,1H3/t16-/m0/s1
InChIKeyKNCJEJULKKTIEE-INIZCTEOSA-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 (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine?
The IUPAC name of (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine (CID 135145255) is (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine.
What is the SMILES notation for (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine?
The canonical SMILES for (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine is CNCC[C@H](Oc1cccc2ccncc12)c1sccc1F.
What is the InChIKey of (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine?
The InChIKey is KNCJEJULKKTIEE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-19-8-6-16(17-14(18)7-10-22-17)21-15-4-2-3-12-5-9-20-11-13(12)15/h2-5,7,9-11,16,19H,6,8H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine?
(3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-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 (3S)-3-(3-fluorothiophen-2-yl)-3-isoquinolin-8-yloxy-N-methylpropan-1-amine is sourced from PubChem (CID 135145255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).