2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione

C19H16N2O3 — CID 22488989

IUPAC2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CN2CCOc3cccc1c32
InChIInChI=1S/C19H16N2O3/c22-18-14-4-1-2-5-15(14)19(23)21(18)11-12-10-20-8-9-24-16-7-3-6-13(12)17(16)20/h1-7,12H,8-11H2
InChIKeyRJFCOEGPTIYYBU-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.28
Rot. Bonds2

About 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione

2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione (PubChem CID 22488989) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione
PubChem CID22488989
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CN2CCOc3cccc1c32
InChIInChI=1S/C19H16N2O3/c22-18-14-4-1-2-5-15(14)19(23)21(18)11-12-10-20-8-9-24-16-7-3-6-13(12)17(16)20/h1-7,12H,8-11H2
InChIKeyRJFCOEGPTIYYBU-UHFFFAOYSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.28
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 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione (CID 22488989) is 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CN2CCOc3cccc1c32.
What is the InChIKey of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is RJFCOEGPTIYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-18-14-4-1-2-5-15(14)19(23)21(18)11-12-10-20-8-9-24-16-7-3-6-13(12)17(16)20/h1-7,12H,8-11H2.
What are the key properties of 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione?
2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 320.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 22488989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).