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

C17H12N2O4 — CID 18389799

IUPAC(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H12N2O4/c20-14-10-3-1-2-4-11(10)15(21)18(14)19-16(22)12-8-5-6-9(7-8)13(12)17(19)23/h1-6,8-9,12-13H,7H2/t8-,9-,12+,13+/m1/s1
InChIKeyGMSVGSJVKLMHMF-PNZRWIHMSA-N
MW308.29 g/mol
LogP1.00
Rot. Bonds1

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

(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 18389799) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID18389799
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H12N2O4/c20-14-10-3-1-2-4-11(10)15(21)18(14)19-16(22)12-8-5-6-9(7-8)13(12)17(19)23/h1-6,8-9,12-13H,7H2/t8-,9-,12+,13+/m1/s1
InChIKeyGMSVGSJVKLMHMF-PNZRWIHMSA-N
XLogP1.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.00
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

(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
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(1,3-dioxoisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59551643
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
5-benzylidene-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1,3-thiazolidine-2,4-dione
CID 3748290
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308558
(1R,2S,6R,7S)-4-pyridin-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6950417
(1S,2S,6R,7R)-4-[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 997991
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
2-(2-bicyclo[2.2.1]hept-5-enyl)isoindole-1,3-dione
CID 22573145

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 18389799) is (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GMSVGSJVKLMHMF-PNZRWIHMSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-14-10-3-1-2-4-11(10)15(21)18(14)19-16(22)12-8-5-6-9(7-8)13(12)17(19)23/h1-6,8-9,12-13H,7H2/t8-,9-,12+,13+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 308.29 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 18389799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).