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

C17H13NO4 — CID 68542633

IUPAC(1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OCc2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)ccc21
InChIInChI=1S/C17H13NO4/c19-15-13-8-1-2-9(5-8)14(13)16(20)18(15)11-3-4-12-10(6-11)7-22-17(12)21/h1-4,6,8-9,13-14H,5,7H2/t8-,9+,13-,14+
InChIKeyBASVYJCHOBDSLJ-OGXIQJDLSA-N
MW295.29 g/mol
LogP1.67
Rot. Bonds1

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

(1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 68542633) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID68542633
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OCc2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)ccc21
InChIInChI=1S/C17H13NO4/c19-15-13-8-1-2-9(5-8)14(13)16(20)18(15)11-3-4-12-10(6-11)7-22-17(12)21/h1-4,6,8-9,13-14H,5,7H2/t8-,9+,13-,14+
InChIKeyBASVYJCHOBDSLJ-OGXIQJDLSA-N
XLogP1.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 68542633) is (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OCc2cc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)ccc21.
What is the InChIKey of (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BASVYJCHOBDSLJ-OGXIQJDLSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15-13-8-1-2-9(5-8)14(13)16(20)18(15)11-3-4-12-10(6-11)7-22-17(12)21/h1-4,6,8-9,13-14H,5,7H2/t8-,9+,13-,14+.
What are the key properties of (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 295.29 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(1-oxo-3H-2-benzofuran-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 68542633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).