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

C17H21NO3 — CID 140579472

IUPAC7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one
SMILESCC1Cc2ccc(OC3CC4CCC(C3)N4)cc2OC1=O
InChIInChI=1S/C17H21NO3/c1-10-6-11-2-5-14(9-16(11)21-17(10)19)20-15-7-12-3-4-13(8-15)18-12/h2,5,9-10,12-13,15,18H,3-4,6-8H2,1H3
InChIKeyQNJUXVLJYNMJHZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.45
Rot. Bonds2

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

7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one (PubChem CID 140579472) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one
PubChem CID140579472
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one
SMILESCC1Cc2ccc(OC3CC4CCC(C3)N4)cc2OC1=O
InChIInChI=1S/C17H21NO3/c1-10-6-11-2-5-14(9-16(11)21-17(10)19)20-15-7-12-3-4-13(8-15)18-12/h2,5,9-10,12-13,15,18H,3-4,6-8H2,1H3
InChIKeyQNJUXVLJYNMJHZ-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.45
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-methyl-3,4-dihydrochromen-2-one?
The IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one (CID 140579472) is 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one is CC1Cc2ccc(OC3CC4CCC(C3)N4)cc2OC1=O.
What is the InChIKey of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one?
The InChIKey is QNJUXVLJYNMJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10-6-11-2-5-14(9-16(11)21-17(10)19)20-15-7-12-3-4-13(8-15)18-12/h2,5,9-10,12-13,15,18H,3-4,6-8H2,1H3.
What are the key properties of 7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one?
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methyl-3,4-dihydrochromen-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.45, 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-methyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 140579472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).