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

C18H24ClNO3 — CID 141250881

IUPAC7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride
SMILESCCN1C2CCC1CC(Oc1ccc3c(c1)OC(=O)CC3)C2.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-2-19-13-5-6-14(19)10-16(9-13)21-15-7-3-12-4-8-18(20)22-17(12)11-15;/h3,7,11,13-14,16H,2,4-6,8-10H2,1H3;1H
InChIKeyMPARRDGGXLADKE-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.35
Rot. Bonds3

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

7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride (PubChem CID 141250881) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride
PubChem CID141250881
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride
SMILESCCN1C2CCC1CC(Oc1ccc3c(c1)OC(=O)CC3)C2.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-2-19-13-5-6-14(19)10-16(9-13)21-15-7-3-12-4-8-18(20)22-17(12)11-15;/h3,7,11,13-14,16H,2,4-6,8-10H2,1H3;1H
InChIKeyMPARRDGGXLADKE-UHFFFAOYSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
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-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride?
The IUPAC name of 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride (CID 141250881) is 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride.
What is the SMILES notation for 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride?
The canonical SMILES for 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride is CCN1C2CCC1CC(Oc1ccc3c(c1)OC(=O)CC3)C2.Cl.
What is the InChIKey of 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride?
The InChIKey is MPARRDGGXLADKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.ClH/c1-2-19-13-5-6-14(19)10-16(9-13)21-15-7-3-12-4-8-18(20)22-17(12)11-15;/h3,7,11,13-14,16H,2,4-6,8-10H2,1H3;1H.
What are the key properties of 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride?
7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride is sourced from PubChem (CID 141250881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).