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

C16H15NO2 — CID 681423

IUPAC(1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H15NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14-
InChIKeyQKZKKFXTPSCYQI-LVEBTZEWSA-N
MW253.30 g/mol
LogP1.99
Rot. Bonds2

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

(1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 681423) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID681423
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H15NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14-
InChIKeyQKZKKFXTPSCYQI-LVEBTZEWSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 681423) is (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QKZKKFXTPSCYQI-LVEBTZEWSA-N. The full InChI is InChI=1S/C16H15NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14-.
What are the key properties of (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 253.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 681423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).