5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one

C19H23NO3 — CID 95190187

IUPAC5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(O[C@@]34CCCN(CC3)C4)c12
InChIInChI=1S/C19H23NO3/c1-3-14-11-17(21)22-15-9-13(2)10-16(18(14)15)23-19-5-4-7-20(12-19)8-6-19/h9-11H,3-8,12H2,1-2H3/t19-/m0/s1
InChIKeyBYKGBESZXLFKCX-IBGZPJMESA-N
MW313.40 g/mol
LogP3.28
Rot. Bonds3

About 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one

5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one (PubChem CID 95190187) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one.

Molecular Properties

Compound Name5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one
PubChem CID95190187
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(O[C@@]34CCCN(CC3)C4)c12
InChIInChI=1S/C19H23NO3/c1-3-14-11-17(21)22-15-9-13(2)10-16(18(14)15)23-19-5-4-7-20(12-19)8-6-19/h9-11H,3-8,12H2,1-2H3/t19-/m0/s1
InChIKeyBYKGBESZXLFKCX-IBGZPJMESA-N
XLogP3.28
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.28
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

5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 7002000
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 171913156
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 99796950

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one?
The IUPAC name of 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one (CID 95190187) is 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one.
What is the SMILES notation for 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one?
The canonical SMILES for 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one is CCc1cc(=O)oc2cc(C)cc(O[C@@]34CCCN(CC3)C4)c12.
What is the InChIKey of 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one?
The InChIKey is BYKGBESZXLFKCX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-14-11-17(21)22-15-9-13(2)10-16(18(14)15)23-19-5-4-7-20(12-19)8-6-19/h9-11H,3-8,12H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one?
5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one has a molecular weight of 313.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-1-azabicyclo[3.2.1]octan-5-yl]oxy]-4-ethyl-7-methylchromen-2-one is sourced from PubChem (CID 95190187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).