1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one

C14H19F2NO — CID 143232912

IUPAC1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one
SMILESC/C(F)=C\C(=C/C=C/F)CN1CCCCCC1=O
InChIInChI=1S/C14H19F2NO/c1-12(16)10-13(6-5-8-15)11-17-9-4-2-3-7-14(17)18/h5-6,8,10H,2-4,7,9,11H2,1H3/b8-5+,12-10+,13-6+
InChIKeyOMFQVQLVEFMLFL-CVBCGBOTSA-N
MW255.31 g/mol
LogP3.67
Rot. Bonds4

About 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one

1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one (PubChem CID 143232912) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one
PubChem CID143232912
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one
SMILESC/C(F)=C\C(=C/C=C/F)CN1CCCCCC1=O
InChIInChI=1S/C14H19F2NO/c1-12(16)10-13(6-5-8-15)11-17-9-4-2-3-7-14(17)18/h5-6,8,10H,2-4,7,9,11H2,1H3/b8-5+,12-10+,13-6+
InChIKeyOMFQVQLVEFMLFL-CVBCGBOTSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one?
The IUPAC name of 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one (CID 143232912) is 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one.
What is the SMILES notation for 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one?
The canonical SMILES for 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one is C/C(F)=C\C(=C/C=C/F)CN1CCCCCC1=O.
What is the InChIKey of 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one?
The InChIKey is OMFQVQLVEFMLFL-CVBCGBOTSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-12(16)10-13(6-5-8-15)11-17-9-4-2-3-7-14(17)18/h5-6,8,10H,2-4,7,9,11H2,1H3/b8-5+,12-10+,13-6+.
What are the key properties of 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one?
1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one has a molecular weight of 255.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one is sourced from PubChem (CID 143232912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).