(4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one

C11H15NO — CID 135075821

IUPAC(4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one
SMILESO=C1CC[C@@H]2CC=C[C@@H]3CCN1C23
InChIInChI=1S/C11H15NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1,3,8-9,11H,2,4-7H2/t8-,9+,11?/m0/s1
InChIKeyKMPDGVCKPKPFMA-VUHGHZMFSA-N
MW177.25 g/mol
LogP1.57
Rot. Bonds

About (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one

(4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one (PubChem CID 135075821) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one.

Molecular Properties

Compound Name(4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one
PubChem CID135075821
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one
SMILESO=C1CC[C@@H]2CC=C[C@@H]3CCN1C23
InChIInChI=1S/C11H15NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1,3,8-9,11H,2,4-7H2/t8-,9+,11?/m0/s1
InChIKeyKMPDGVCKPKPFMA-VUHGHZMFSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one?
The IUPAC name of (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one (CID 135075821) is (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one.
What is the SMILES notation for (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one?
The canonical SMILES for (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one is O=C1CC[C@@H]2CC=C[C@@H]3CCN1C23.
What is the InChIKey of (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one?
The InChIKey is KMPDGVCKPKPFMA-VUHGHZMFSA-N. The full InChI is InChI=1S/C11H15NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1,3,8-9,11H,2,4-7H2/t8-,9+,11?/m0/s1.
What are the key properties of (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one?
(4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one has a molecular weight of 177.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-1-azatricyclo[6.3.1.04,12]dodec-5-en-11-one is sourced from PubChem (CID 135075821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).