7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride

C17H20ClNO3 — CID 87315248

IUPAC7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
SMILESCl.O=c1ccc2ccc(OC3CC4CCCC(C3)N4)cc2o1
InChIInChI=1S/C17H19NO3.ClH/c19-17-7-5-11-4-6-14(10-16(11)21-17)20-15-8-12-2-1-3-13(9-15)18-12;/h4-7,10,12-13,15,18H,1-3,8-9H2;1H
InChIKeyRKSXVURUFGTCBT-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.27
Rot. Bonds2

About 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride

7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride (PubChem CID 87315248) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
PubChem CID87315248
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
SMILESCl.O=c1ccc2ccc(OC3CC4CCCC(C3)N4)cc2o1
InChIInChI=1S/C17H19NO3.ClH/c19-17-7-5-11-4-6-14(10-16(11)21-17)20-15-8-12-2-1-3-13(9-15)18-12;/h4-7,10,12-13,15,18H,1-3,8-9H2;1H
InChIKeyRKSXVURUFGTCBT-UHFFFAOYSA-N
XLogP3.27
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.27
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-[[(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-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methylchromen-2-one
CID 75274769
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
CID 56596869
7-piperidin-3-yloxychromen-2-one
CID 46735671
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
(1R,5S)-3-(1-benzofuran-5-yloxy)-9-azabicyclo[3.3.1]nonane
CID 58878551
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375
7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 853117
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 66721903
potassium (2-oxochromen-7-yl) sulfate
CID 46781774
(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878515

Frequently Asked Questions

What is the IUPAC name of 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride?
The IUPAC name of 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride (CID 87315248) is 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride.
What is the SMILES notation for 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride?
The canonical SMILES for 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride is Cl.O=c1ccc2ccc(OC3CC4CCCC(C3)N4)cc2o1.
What is the InChIKey of 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride?
The InChIKey is RKSXVURUFGTCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c19-17-7-5-11-4-6-14(10-16(11)21-17)20-15-8-12-2-1-3-13(9-15)18-12;/h4-7,10,12-13,15,18H,1-3,8-9H2;1H.
What are the key properties of 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride?
7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride is sourced from PubChem (CID 87315248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).