(7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C24H22F3N3O3 — CID 86271786

IUPAC(7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ccc2cccnc2c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C24H22F3N3O3/c1-2-32-18-7-5-15-4-3-9-28-22(15)21(18)23(31)30-13-14-10-17(30)19(11-14)33-20-8-6-16(12-29-20)24(25,26)27/h3-9,12,14,17,19H,2,10-11,13H2,1H3
InChIKeyTWCLRHNSMBRHHR-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.73
Rot. Bonds5

About (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86271786) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86271786
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ccc2cccnc2c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C24H22F3N3O3/c1-2-32-18-7-5-15-4-3-9-28-22(15)21(18)23(31)30-13-14-10-17(30)19(11-14)33-20-8-6-16(12-29-20)24(25,26)27/h3-9,12,14,17,19H,2,10-11,13H2,1H3
InChIKeyTWCLRHNSMBRHHR-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 (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86271786) is (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ccc2cccnc2c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is TWCLRHNSMBRHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-2-32-18-7-5-15-4-3-9-28-22(15)21(18)23(31)30-13-14-10-17(30)19(11-14)33-20-8-6-16(12-29-20)24(25,26)27/h3-9,12,14,17,19H,2,10-11,13H2,1H3.
What are the key properties of (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(7-ethoxyquinolin-8-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 (7-ethoxyquinolin-8-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86271786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).