(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one

C14H15NO2 — CID 135008390

IUPAC(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCOc1ccc(N2C(=O)[C@H]3CC=CC[C@H]32)cc1
InChIInChI=1S/C14H15NO2/c1-17-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(15)16/h2-3,6-9,12-13H,4-5H2,1H3/t12-,13+/m0/s1
InChIKeyQTZLUNPEFOPCEX-QWHCGFSZSA-N
MW229.28 g/mol
LogP2.38
Rot. Bonds2

About (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one

(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 135008390) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
PubChem CID135008390
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESCOc1ccc(N2C(=O)[C@H]3CC=CC[C@H]32)cc1
InChIInChI=1S/C14H15NO2/c1-17-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(15)16/h2-3,6-9,12-13H,4-5H2,1H3/t12-,13+/m0/s1
InChIKeyQTZLUNPEFOPCEX-QWHCGFSZSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8015413
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4577746
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
4-cyclohexyl-1-(4-methoxyphenyl)azetidin-2-one
CID 10999789
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one (CID 135008390) is (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one is COc1ccc(N2C(=O)[C@H]3CC=CC[C@H]32)cc1.
What is the InChIKey of (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is QTZLUNPEFOPCEX-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(15)16/h2-3,6-9,12-13H,4-5H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one?
(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 229.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 135008390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).