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

C24H22F3N3O3 — CID 86271785

IUPAC(3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C24H22F3N3O3/c1-2-32-22-21(17-6-4-3-5-15(17)11-29-22)23(31)30-13-14-9-18(30)19(10-14)33-20-8-7-16(12-28-20)24(25,26)27/h3-8,11-12,14,18-19H,2,9-10,13H2,1H3
InChIKeyWORAHSUSUFAEIQ-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.73
Rot. Bonds5

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

(3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86271785) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86271785
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C24H22F3N3O3/c1-2-32-22-21(17-6-4-3-5-15(17)11-29-22)23(31)30-13-14-9-18(30)19(10-14)33-20-8-7-16(12-28-20)24(25,26)27/h3-8,11-12,14,18-19H,2,9-10,13H2,1H3
InChIKeyWORAHSUSUFAEIQ-UHFFFAOYSA-N
XLogP4.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86271785) is (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is WORAHSUSUFAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-2-32-22-21(17-6-4-3-5-15(17)11-29-22)23(31)30-13-14-9-18(30)19(10-14)33-20-8-7-16(12-28-20)24(25,26)27/h3-8,11-12,14,18-19H,2,9-10,13H2,1H3.
What are the key properties of (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 457.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyisoquinolin-4-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86271785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).