2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione

C21H20N2O2 — CID 58078531

IUPAC2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C21H20N2O2/c24-20-16-8-4-5-9-17(16)21(25)23(20)19-11-15-10-18(19)22(13-15)12-14-6-2-1-3-7-14/h1-9,15,18-19H,10-13H2/t15-,18+,19-/m1/s1
InChIKeyOCYJGZUDKKRDQL-AYOQOUSVSA-N
MW332.40 g/mol
LogP2.95
Rot. Bonds3

About 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione

2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione (PubChem CID 58078531) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione
PubChem CID58078531
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C21H20N2O2/c24-20-16-8-4-5-9-17(16)21(25)23(20)19-11-15-10-18(19)22(13-15)12-14-6-2-1-3-7-14/h1-9,15,18-19H,10-13H2/t15-,18+,19-/m1/s1
InChIKeyOCYJGZUDKKRDQL-AYOQOUSVSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione (CID 58078531) is 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2.
What is the InChIKey of 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione?
The InChIKey is OCYJGZUDKKRDQL-AYOQOUSVSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20-16-8-4-5-9-17(16)21(25)23(20)19-11-15-10-18(19)22(13-15)12-14-6-2-1-3-7-14/h1-9,15,18-19H,10-13H2/t15-,18+,19-/m1/s1.
What are the key properties of 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione?
2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione has a molecular weight of 332.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 58078531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).