6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one

C12H15NO3 — CID 102440913

IUPAC6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one
SMILESCC(=O)C1=COCC2C3CC(=O)C(CC12)N3
InChIInChI=1S/C12H15NO3/c1-6(14)8-4-16-5-9-7(8)2-11-12(15)3-10(9)13-11/h4,7,9-11,13H,2-3,5H2,1H3
InChIKeyALJNSTYFFDVLER-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.43
Rot. Bonds1

About 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one

6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one (PubChem CID 102440913) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one.

Molecular Properties

Compound Name6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one
PubChem CID102440913
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one
SMILESCC(=O)C1=COCC2C3CC(=O)C(CC12)N3
InChIInChI=1S/C12H15NO3/c1-6(14)8-4-16-5-9-7(8)2-11-12(15)3-10(9)13-11/h4,7,9-11,13H,2-3,5H2,1H3
InChIKeyALJNSTYFFDVLER-UHFFFAOYSA-N
XLogP0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one?
The IUPAC name of 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one (CID 102440913) is 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one.
What is the SMILES notation for 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one?
The canonical SMILES for 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one is CC(=O)C1=COCC2C3CC(=O)C(CC12)N3.
What is the InChIKey of 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one?
The InChIKey is ALJNSTYFFDVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-6(14)8-4-16-5-9-7(8)2-11-12(15)3-10(9)13-11/h4,7,9-11,13H,2-3,5H2,1H3.
What are the key properties of 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one?
6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one has a molecular weight of 221.26 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one is sourced from PubChem (CID 102440913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).