4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H20N2O3 — CID 66212729

IUPAC4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNC1C2CCCOC2C1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H20N2O3/c17-12-9-2-1-5-21-14(9)13(12)18-15(19)10-7-3-4-8(6-7)11(10)16(18)20/h3-4,7-14H,1-2,5-6,17H2
InChIKeyIHTXJRIKVNHFNP-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.30
Rot. Bonds1

About 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 66212729) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID66212729
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNC1C2CCCOC2C1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H20N2O3/c17-12-9-2-1-5-21-14(9)13(12)18-15(19)10-7-3-4-8(6-7)11(10)16(18)20/h3-4,7-14H,1-2,5-6,17H2
InChIKeyIHTXJRIKVNHFNP-UHFFFAOYSA-N
XLogP0.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392916
1-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)pyrrolidine-2,5-dione
CID 66213508
1-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3,3-diethylpyrrolidine-2,5-dione
CID 66212149
1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione
CID 66212292
(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975003
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
2-oxabicyclo[4.1.0]heptan-7-amine;hydrochloride
CID 119031067
8-(3,3-diethylazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 79678774
(1S,2R,6R,7S)-4-amino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389288
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 66212729) is 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is NC1C2CCCOC2C1N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is IHTXJRIKVNHFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-12-9-2-1-5-21-14(9)13(12)18-15(19)10-7-3-4-8(6-7)11(10)16(18)20/h3-4,7-14H,1-2,5-6,17H2.
What are the key properties of 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 288.35 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 66212729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).