(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone

C16H13NO4 — CID 98343423

IUPAC(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1C[C@H]2C(=O)C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C16H13NO4/c18-11-6-9-12(19)7-10(11)14-13(9)15(20)17(16(14)21)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2/t9-,10+,13-,14-/m1/s1
InChIKeyFYBYTIAYCLNTRP-RDBQEKCUSA-N
MW283.28 g/mol
LogP0.97
Rot. Bonds1

About (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone

(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone (PubChem CID 98343423) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
PubChem CID98343423
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1C[C@H]2C(=O)C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C16H13NO4/c18-11-6-9-12(19)7-10(11)14-13(9)15(20)17(16(14)21)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2/t9-,10+,13-,14-/m1/s1
InChIKeyFYBYTIAYCLNTRP-RDBQEKCUSA-N
XLogP0.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11900549
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CID 124792843
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CID 7367675
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone (CID 98343423) is (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone is O=C1C[C@H]2C(=O)C[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is FYBYTIAYCLNTRP-RDBQEKCUSA-N. The full InChI is InChI=1S/C16H13NO4/c18-11-6-9-12(19)7-10(11)14-13(9)15(20)17(16(14)21)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2/t9-,10+,13-,14-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone?
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 283.28 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 98343423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).