(3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C23H21F3N4O3 — CID 86271692

IUPAC(3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C23H21F3N4O3/c1-2-32-21-20(15-6-4-3-5-14(15)9-29-21)22(31)30-12-13-7-16(30)17(8-13)33-19-11-27-18(10-28-19)23(24,25)26/h3-6,9-11,13,16-17H,2,7-8,12H2,1H3
InChIKeyVCKIIVINGOZJPM-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.12
Rot. Bonds5

About (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86271692) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86271692
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name(3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C23H21F3N4O3/c1-2-32-21-20(15-6-4-3-5-14(15)9-29-21)22(31)30-12-13-7-16(30)17(8-13)33-19-11-27-18(10-28-19)23(24,25)26/h3-6,9-11,13,16-17H,2,7-8,12H2,1H3
InChIKeyVCKIIVINGOZJPM-UHFFFAOYSA-N
XLogP4.12
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86271692) is (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is VCKIIVINGOZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-2-32-21-20(15-6-4-3-5-14(15)9-29-21)22(31)30-12-13-7-16(30)17(8-13)33-19-11-27-18(10-28-19)23(24,25)26/h3-6,9-11,13,16-17H,2,7-8,12H2,1H3.
What are the key properties of (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86271692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).