1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone

C17H25NO2 — CID 2891422

IUPAC1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone
SMILESCC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3
InChIInChI=1S/C17H25NO2/c1-13(19)18-12-17-9-6-15(20-17)10-14(17)11-16(18)7-4-2-3-5-8-16/h6,9,14-15H,2-5,7-8,10-12H2,1H3
InChIKeyRCFHJSCTPLCRAN-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.05
Rot. Bonds

About 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone

1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone (PubChem CID 2891422) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone.

Molecular Properties

Compound Name1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone
PubChem CID2891422
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone
SMILESCC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3
InChIInChI=1S/C17H25NO2/c1-13(19)18-12-17-9-6-15(20-17)10-14(17)11-16(18)7-4-2-3-5-8-16/h6,9,14-15H,2-5,7-8,10-12H2,1H3
InChIKeyRCFHJSCTPLCRAN-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone?
The IUPAC name of 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone (CID 2891422) is 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone.
What is the SMILES notation for 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone?
The canonical SMILES for 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone is CC(=O)N1CC23C=CC(CC2CC12CCCCCC2)O3.
What is the InChIKey of 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone?
The InChIKey is RCFHJSCTPLCRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(19)18-12-17-9-6-15(20-17)10-14(17)11-16(18)7-4-2-3-5-8-16/h6,9,14-15H,2-5,7-8,10-12H2,1H3.
What are the key properties of 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone?
1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone has a molecular weight of 275.39 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-ylethanone is sourced from PubChem (CID 2891422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).