7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one

C20H23NO4 — CID 8882275

IUPAC7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H23NO4/c22-19(21-11-3-5-14-4-1-2-6-17(14)21)13-24-16-9-7-15-8-10-20(23)25-18(15)12-16/h7-10,12,14,17H,1-6,11,13H2/t14-,17-/m0/s1
InChIKeyNRNCKISNXOBUTG-YOEHRIQHSA-N
MW341.41 g/mol
LogP3.35
Rot. Bonds3

About 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 8882275) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID8882275
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H23NO4/c22-19(21-11-3-5-14-4-1-2-6-17(14)21)13-24-16-9-7-15-8-10-20(23)25-18(15)12-16/h7-10,12,14,17H,1-6,11,13H2/t14-,17-/m0/s1
InChIKeyNRNCKISNXOBUTG-YOEHRIQHSA-N
XLogP3.35
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
7-[2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171389529
7-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 40772831
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491852
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 16549718
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
N-cycloheptyl-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 51287180
4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]benzamide
CID 8566227

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one (CID 8882275) is 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is NRNCKISNXOBUTG-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H23NO4/c22-19(21-11-3-5-14-4-1-2-6-17(14)21)13-24-16-9-7-15-8-10-20(23)25-18(15)12-16/h7-10,12,14,17H,1-6,11,13H2/t14-,17-/m0/s1.
What are the key properties of 7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 341.41 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-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 8882275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).