7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride

C16H20ClNO3 — CID 176936725

IUPAC7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride
SMILESCl.O=C1CCc2ccc(OC3CC4CCC(C3)N4)cc2O1
InChIInChI=1S/C16H19NO3.ClH/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11;/h1,5,9,11-12,14,17H,2-4,6-8H2;1H
InChIKeyDGDQZEPOMSCROE-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.62
Rot. Bonds2

About 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride

7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride (PubChem CID 176936725) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride
PubChem CID176936725
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride
SMILESCl.O=C1CCc2ccc(OC3CC4CCC(C3)N4)cc2O1
InChIInChI=1S/C16H19NO3.ClH/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11;/h1,5,9,11-12,14,17H,2-4,6-8H2;1H
InChIKeyDGDQZEPOMSCROE-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride?
The IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride (CID 176936725) is 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride.
What is the SMILES notation for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride?
The canonical SMILES for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride is Cl.O=C1CCc2ccc(OC3CC4CCC(C3)N4)cc2O1.
What is the InChIKey of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride?
The InChIKey is DGDQZEPOMSCROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.ClH/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11;/h1,5,9,11-12,14,17H,2-4,6-8H2;1H.
What are the key properties of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride?
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride has a molecular weight of 309.79 g/mol, XLogP of 2.62, 2 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)-3,4-dihydrochromen-2-one;hydrochloride is sourced from PubChem (CID 176936725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).