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

C22H21NO3 — CID 87521157

IUPAC7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
SMILESO=c1oc2cc(OC3C[C@H]4CC[C@@H](C3)N4)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H21NO3/c24-22-20(14-4-2-1-3-5-14)10-15-6-9-18(13-21(15)26-22)25-19-11-16-7-8-17(12-19)23-16/h1-6,9-10,13,16-17,19,23H,7-8,11-12H2/t16-,17+,19?
InChIKeyUFEDXGAZXMEJCT-JJTKIYQPSA-N
MW347.41 g/mol
LogP4.12
Rot. Bonds3

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

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one (PubChem CID 87521157) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
PubChem CID87521157
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
SMILESO=c1oc2cc(OC3C[C@H]4CC[C@@H](C3)N4)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H21NO3/c24-22-20(14-4-2-1-3-5-14)10-15-6-9-18(13-21(15)26-22)25-19-11-16-7-8-17(12-19)23-16/h1-6,9-10,13,16-17,19,23H,7-8,11-12H2/t16-,17+,19?
InChIKeyUFEDXGAZXMEJCT-JJTKIYQPSA-N
XLogP4.12
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one?
The IUPAC name of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one (CID 87521157) is 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one.
What is the SMILES notation for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one?
The canonical SMILES for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one is O=c1oc2cc(OC3C[C@H]4CC[C@@H](C3)N4)ccc2cc1-c1ccccc1.
What is the InChIKey of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one?
The InChIKey is UFEDXGAZXMEJCT-JJTKIYQPSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22-20(14-4-2-1-3-5-14)10-15-6-9-18(13-21(15)26-22)25-19-11-16-7-8-17(12-19)23-16/h1-6,9-10,13,16-17,19,23H,7-8,11-12H2/t16-,17+,19?.
What are the key properties of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one?
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one has a molecular weight of 347.41 g/mol, XLogP of 4.12, 3 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]-3-phenylchromen-2-one is sourced from PubChem (CID 87521157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).