1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone

C18H24FNO — CID 102529250

IUPAC1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone
SMILESCC(=O)[C@@H]1Cc2cc(F)ccc2N2CCCCCCC[C@@H]12
InChIInChI=1S/C18H24FNO/c1-13(21)16-12-14-11-15(19)8-9-17(14)20-10-6-4-2-3-5-7-18(16)20/h8-9,11,16,18H,2-7,10,12H2,1H3/t16-,18-/m0/s1
InChIKeyDKSPVKJKWKZHAO-WMZOPIPTSA-N
MW289.39 g/mol
LogP4.12
Rot. Bonds1

About 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone

1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone (PubChem CID 102529250) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone.

Molecular Properties

Compound Name1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone
PubChem CID102529250
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone
SMILESCC(=O)[C@@H]1Cc2cc(F)ccc2N2CCCCCCC[C@@H]12
InChIInChI=1S/C18H24FNO/c1-13(21)16-12-14-11-15(19)8-9-17(14)20-10-6-4-2-3-5-7-18(16)20/h8-9,11,16,18H,2-7,10,12H2,1H3/t16-,18-/m0/s1
InChIKeyDKSPVKJKWKZHAO-WMZOPIPTSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone?
The IUPAC name of 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone (CID 102529250) is 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone.
What is the SMILES notation for 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone?
The canonical SMILES for 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone is CC(=O)[C@@H]1Cc2cc(F)ccc2N2CCCCCCC[C@@H]12.
What is the InChIKey of 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone?
The InChIKey is DKSPVKJKWKZHAO-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H24FNO/c1-13(21)16-12-14-11-15(19)8-9-17(14)20-10-6-4-2-3-5-7-18(16)20/h8-9,11,16,18H,2-7,10,12H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone?
1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone has a molecular weight of 289.39 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone is sourced from PubChem (CID 102529250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).