acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one

C13H17FN2O2 — CID 143751640

IUPACacetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one
SMILESCC(N)=O.O=C1CCN/C2=C/CC=CC/C(F)=C\12
InChIInChI=1S/C11H12FNO.C2H5NO/c12-8-4-2-1-3-5-9-11(8)10(14)6-7-13-9;1-2(3)4/h1-2,5,13H,3-4,6-7H2;1H3,(H2,3,4)/b2-1?,9-5+,11-8-;
InChIKeyMQTPEWDNPZZQSJ-DHSYVQMNSA-N
MW252.29 g/mol
LogP1.50
Rot. Bonds

About acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one

acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one (PubChem CID 143751640) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one.

Molecular Properties

Compound Nameacetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one
PubChem CID143751640
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Nameacetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one
SMILESCC(N)=O.O=C1CCN/C2=C/CC=CC/C(F)=C\12
InChIInChI=1S/C11H12FNO.C2H5NO/c12-8-4-2-1-3-5-9-11(8)10(14)6-7-13-9;1-2(3)4/h1-2,5,13H,3-4,6-7H2;1H3,(H2,3,4)/b2-1?,9-5+,11-8-;
InChIKeyMQTPEWDNPZZQSJ-DHSYVQMNSA-N
XLogP1.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one with MolForge

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Related Compounds

(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one
CID 143751641
(2E,3E)-3-[(Z)-but-2-enylidene]-2-prop-2-enylidenepiperidin-4-one
CID 143107778
(2E,3E)-2-[(Z)-but-2-enylidene]-3-prop-2-enylidenepiperidin-4-one
CID 143107789

Frequently Asked Questions

What is the IUPAC name of acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one?
The IUPAC name of acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one (CID 143751640) is acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one.
What is the SMILES notation for acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one?
The canonical SMILES for acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one is CC(N)=O.O=C1CCN/C2=C/CC=CC/C(F)=C\12.
What is the InChIKey of acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one?
The InChIKey is MQTPEWDNPZZQSJ-DHSYVQMNSA-N. The full InChI is InChI=1S/C11H12FNO.C2H5NO/c12-8-4-2-1-3-5-9-11(8)10(14)6-7-13-9;1-2(3)4/h1-2,5,13H,3-4,6-7H2;1H3,(H2,3,4)/b2-1?,9-5+,11-8-;.
What are the key properties of acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one?
acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one has a molecular weight of 252.29 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;(4aZ,10E)-5-fluoro-2,3,6,9-tetrahydro-1H-cycloocta[b]pyridin-4-one is sourced from PubChem (CID 143751640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).