(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C19H17NO4 — CID 69106255

IUPAC(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCc1cc2cc(N3C(=O)C4[C@H]5CC[C@H](C(=O)C5)[C@@H]4C3=O)ccc2o1
InChIInChI=1S/C19H17NO4/c1-9-6-11-7-12(3-5-15(11)24-9)20-18(22)16-10-2-4-13(14(21)8-10)17(16)19(20)23/h3,5-7,10,13,16-17H,2,4,8H2,1H3/t10-,13+,16?,17-/m0/s1
InChIKeyRNXCTKFGDUWBEC-UWLATUBYSA-N
MW323.35 g/mol
LogP2.85
Rot. Bonds1

About (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 69106255) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID69106255
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCc1cc2cc(N3C(=O)C4[C@H]5CC[C@H](C(=O)C5)[C@@H]4C3=O)ccc2o1
InChIInChI=1S/C19H17NO4/c1-9-6-11-7-12(3-5-15(11)24-9)20-18(22)16-10-2-4-13(14(21)8-10)17(16)19(20)23/h3,5-7,10,13,16-17H,2,4,8H2,1H3/t10-,13+,16?,17-/m0/s1
InChIKeyRNXCTKFGDUWBEC-UWLATUBYSA-N
XLogP2.85
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 69106255) is (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is Cc1cc2cc(N3C(=O)C4[C@H]5CC[C@H](C(=O)C5)[C@@H]4C3=O)ccc2o1.
What is the InChIKey of (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is RNXCTKFGDUWBEC-UWLATUBYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-9-6-11-7-12(3-5-15(11)24-9)20-18(22)16-10-2-4-13(14(21)8-10)17(16)19(20)23/h3,5-7,10,13,16-17H,2,4,8H2,1H3/t10-,13+,16?,17-/m0/s1.
What are the key properties of (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 323.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 69106255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).