7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one

C16H17NO3 — CID 25058418

IUPAC7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
SMILESO=c1ccc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2o1
InChIInChI=1S/C16H17NO3/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2/t11-,12+,14?
InChIKeyPGUDASZQLOAZRX-ONXXMXGDSA-N
MW271.32 g/mol
LogP2.45
Rot. Bonds2

About 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one (PubChem CID 25058418) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
PubChem CID25058418
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
SMILESO=c1ccc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2o1
InChIInChI=1S/C16H17NO3/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2/t11-,12+,14?
InChIKeyPGUDASZQLOAZRX-ONXXMXGDSA-N
XLogP2.45
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.45
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-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
CID 87315248
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-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
7-piperidin-3-yloxychromen-2-one
CID 46735671
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 66721903
3-(6-propan-2-yloxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane
CID 16678459
7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 853117
7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 24989396
potassium (2-oxochromen-7-yl) sulfate
CID 46781774

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
The IUPAC name of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one (CID 25058418) is 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one.
What is the SMILES notation for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
The canonical SMILES for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one is O=c1ccc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2o1.
What is the InChIKey of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
The InChIKey is PGUDASZQLOAZRX-ONXXMXGDSA-N. The full InChI is InChI=1S/C16H17NO3/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2/t11-,12+,14?.
What are the key properties of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one has a molecular weight of 271.32 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-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one is sourced from PubChem (CID 25058418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).