(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C23H22FNO2 — CID 147492155

IUPAC(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CN3CCCC(F)C3)ccc21
InChIInChI=1S/C23H22FNO2/c24-18-5-3-9-25(13-18)12-15-7-8-20-17(10-15)14-27-23(20)22-19-6-2-1-4-16(19)11-21(22)26/h1-2,4,6-8,10,18H,3,5,9,11-14H2/b23-22+
InChIKeyFFTALFRYSNLUQV-GHVJWSGMSA-N
MW363.43 g/mol
LogP4.14
Rot. Bonds2

About (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147492155) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147492155
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CN3CCCC(F)C3)ccc21
InChIInChI=1S/C23H22FNO2/c24-18-5-3-9-25(13-18)12-15-7-8-20-17(10-15)14-27-23(20)22-19-6-2-1-4-16(19)11-21(22)26/h1-2,4,6-8,10,18H,3,5,9,11-14H2/b23-22+
InChIKeyFFTALFRYSNLUQV-GHVJWSGMSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147492155) is (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is O=C1Cc2ccccc2/C1=C1\OCc2cc(CN3CCCC(F)C3)ccc21.
What is the InChIKey of (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is FFTALFRYSNLUQV-GHVJWSGMSA-N. The full InChI is InChI=1S/C23H22FNO2/c24-18-5-3-9-25(13-18)12-15-7-8-20-17(10-15)14-27-23(20)22-19-6-2-1-4-16(19)11-21(22)26/h1-2,4,6-8,10,18H,3,5,9,11-14H2/b23-22+.
What are the key properties of (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 363.43 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147492155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).