7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride

C18H22ClNO3 — CID 56596869

IUPAC7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
SMILESCCc1cc2ccc(OC3CC4CCC(C3)N4)cc2oc1=O.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-2-11-7-12-3-6-15(10-17(12)22-18(11)20)21-16-8-13-4-5-14(9-16)19-13;/h3,6-7,10,13-14,16,19H,2,4-5,8-9H2,1H3;1H
InChIKeyZIYJZSOPVKQFEP-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.44
Rot. Bonds3

About 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride

7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride (PubChem CID 56596869) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
PubChem CID56596869
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
SMILESCCc1cc2ccc(OC3CC4CCC(C3)N4)cc2oc1=O.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-2-11-7-12-3-6-15(10-17(12)22-18(11)20)21-16-8-13-4-5-14(9-16)19-13;/h3,6-7,10,13-14,16,19H,2,4-5,8-9H2,1H3;1H
InChIKeyZIYJZSOPVKQFEP-UHFFFAOYSA-N
XLogP3.44
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methylchromen-2-one
CID 75274769
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride
CID 25058417
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
CID 25058418
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
CID 87315248
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 66721903
7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 24989396
3-(6-propan-2-yloxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane
CID 16678459
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266
(1R,5S)-3-(1-benzofuran-5-yloxy)-9-azabicyclo[3.3.1]nonane
CID 58878551
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride
CID 176936725
7-cyclopentyloxy-2-oxochromene-3-carbonyl chloride
CID 166072606

Frequently Asked Questions

What is the IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride?
The IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride (CID 56596869) is 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride.
What is the SMILES notation for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride?
The canonical SMILES for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride is CCc1cc2ccc(OC3CC4CCC(C3)N4)cc2oc1=O.Cl.
What is the InChIKey of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride?
The InChIKey is ZIYJZSOPVKQFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/c1-2-11-7-12-3-6-15(10-17(12)22-18(11)20)21-16-8-13-4-5-14(9-16)19-13;/h3,6-7,10,13-14,16,19H,2,4-5,8-9H2,1H3;1H.
What are the key properties of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride?
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride is sourced from PubChem (CID 56596869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).