4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C19H19NO2 — CID 2884773

IUPAC4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1CCc1ccccc1
InChIInChI=1S/C19H19NO2/c21-18-16-12-6-7-13(15-10-14(12)15)17(16)19(22)20(18)9-8-11-4-2-1-3-5-11/h1-7,12-17H,8-10H2
InChIKeyPXRMNXFIEHNHBC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.28
Rot. Bonds3

About 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 2884773) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID2884773
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1CCc1ccccc1
InChIInChI=1S/C19H19NO2/c21-18-16-12-6-7-13(15-10-14(12)15)17(16)19(22)20(18)9-8-11-4-2-1-3-5-11/h1-7,12-17H,8-10H2
InChIKeyPXRMNXFIEHNHBC-UHFFFAOYSA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 2884773) is 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is PXRMNXFIEHNHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c21-18-16-12-6-7-13(15-10-14(12)15)17(16)19(22)20(18)9-8-11-4-2-1-3-5-11/h1-7,12-17H,8-10H2.
What are the key properties of 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 293.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 2884773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).