(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H12N2O3 — CID 20575695

IUPAC(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)no1
InChIInChI=1S/C13H12N2O3/c1-6-4-9(14-18-6)15-12(16)10-7-2-3-8(5-7)11(10)13(15)17/h2-4,7-8,10-11H,5H2,1H3/t7-,8-,10-,11+/m1/s1
InChIKeyVAACXACXOCSPPL-OYBPUVFXSA-N
MW244.25 g/mol
LogP1.29
Rot. Bonds1

About (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 20575695) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID20575695
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)no1
InChIInChI=1S/C13H12N2O3/c1-6-4-9(14-18-6)15-12(16)10-7-2-3-8(5-7)11(10)13(15)17/h2-4,7-8,10-11H,5H2,1H3/t7-,8-,10-,11+/m1/s1
InChIKeyVAACXACXOCSPPL-OYBPUVFXSA-N
XLogP1.29
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
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

(1S,2S,6R,7S,8S,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752639
(1S,2R,6S,7S,8R,10R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124752642
(1S,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567287
(1R,2S,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871787
(1R,2S,6S,7R)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98186393
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902829
5,6-dibromo-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3467083
(3aR,4S,7aR)-4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7261011
(3aS,4R,7aS)-4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552517
2-(5-methyl-1,2-oxazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3149893
4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 22837065
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 1026089

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 20575695) is (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)no1.
What is the InChIKey of (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VAACXACXOCSPPL-OYBPUVFXSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-6-4-9(14-18-6)15-12(16)10-7-2-3-8(5-7)11(10)13(15)17/h2-4,7-8,10-11H,5H2,1H3/t7-,8-,10-,11+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 244.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(5-methyl-1,2-oxazol-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 20575695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).