1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one

C15H22FNO — CID 143232910

IUPAC1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one
SMILESC/C=C\C(=C/C=C(\C)F)CN1CCCCCC1=O
InChIInChI=1S/C15H22FNO/c1-3-7-14(10-9-13(2)16)12-17-11-6-4-5-8-15(17)18/h3,7,9-10H,4-6,8,11-12H2,1-2H3/b7-3-,13-9+,14-10+
InChIKeyJPQCSXRTIZANET-OYBWEGCHSA-N
MW251.34 g/mol
LogP3.76
Rot. Bonds4

About 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one

1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one (PubChem CID 143232910) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one
PubChem CID143232910
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one
SMILESC/C=C\C(=C/C=C(\C)F)CN1CCCCCC1=O
InChIInChI=1S/C15H22FNO/c1-3-7-14(10-9-13(2)16)12-17-11-6-4-5-8-15(17)18/h3,7,9-10H,4-6,8,11-12H2,1-2H3/b7-3-,13-9+,14-10+
InChIKeyJPQCSXRTIZANET-OYBWEGCHSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one with MolForge

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Related Compounds

1-Geranylazacycloheptan-2-one
CID 6441192
1-Farnesylazacycloheptan-2-one
CID 6442886
N-farnesylazepan-2-one
CID 184182
Azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone
CID 129084388
N-ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-N-methylacetamide
CID 142910900
1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one
CID 146580744
(7-Fluoro-2-methylcyclohepta-1,3-dien-1-yl)-piperidin-1-ylmethanone
CID 166838536
1-[(2E)-3,7-Dimethylocta-2,6-dien-1-YL]azepan-2-one
CID 164048
1-(3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl)azepan-2-one
CID 53440371
N-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-YL)-epsilon-caprolactam
CID 66601778
1-(Octa-2,7-dien-1-yl)azepan-2-one
CID 86158665
5-fluoro-N,6-dimethyl-N-(2-methylpropyl)cyclohepta-1,3,5-triene-1-carboxamide
CID 142265407

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one?
The IUPAC name of 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one (CID 143232910) is 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one.
What is the SMILES notation for 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one?
The canonical SMILES for 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one is C/C=C\C(=C/C=C(\C)F)CN1CCCCCC1=O.
What is the InChIKey of 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one?
The InChIKey is JPQCSXRTIZANET-OYBWEGCHSA-N. The full InChI is InChI=1S/C15H22FNO/c1-3-7-14(10-9-13(2)16)12-17-11-6-4-5-8-15(17)18/h3,7,9-10H,4-6,8,11-12H2,1-2H3/b7-3-,13-9+,14-10+.
What are the key properties of 1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one?
1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one has a molecular weight of 251.34 g/mol, XLogP of 3.76, 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-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one is sourced from PubChem (CID 143232910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).