4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C21H17NO2 — CID 2860655

IUPAC4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C21H17NO2/c23-20-18-13-8-9-14(16-10-15(13)16)19(18)21(24)22(20)17-7-3-5-11-4-1-2-6-12(11)17/h1-9,13-16,18-19H,10H2
InChIKeyVIUCACLIKCQYBA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.40
Rot. Bonds1

About 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 2860655) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID2860655
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C21H17NO2/c23-20-18-13-8-9-14(16-10-15(13)16)19(18)21(24)22(20)17-7-3-5-11-4-1-2-6-12(11)17/h1-9,13-16,18-19H,10H2
InChIKeyVIUCACLIKCQYBA-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.40
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-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 2860655) is 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is VIUCACLIKCQYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c23-20-18-13-8-9-14(16-10-15(13)16)19(18)21(24)22(20)17-7-3-5-11-4-1-2-6-12(11)17/h1-9,13-16,18-19H,10H2.
What are the key properties of 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 315.37 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 2860655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).