5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one

C17H23NO — CID 10729862

IUPAC5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one
SMILESCCCCCCCC#CC#CC1=CC(=O)NCCC1
InChIInChI=1S/C17H23NO/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-14-18-17(19)15-16/h15H,2-7,11,13-14H2,1H3,(H,18,19)
InChIKeyOBLFKWWWBVRLNJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.19
Rot. Bonds5

About 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one

5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 10729862) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one
PubChem CID10729862
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one
SMILESCCCCCCCC#CC#CC1=CC(=O)NCCC1
InChIInChI=1S/C17H23NO/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-14-18-17(19)15-16/h15H,2-7,11,13-14H2,1H3,(H,18,19)
InChIKeyOBLFKWWWBVRLNJ-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one (CID 10729862) is 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one is CCCCCCCC#CC#CC1=CC(=O)NCCC1.
What is the InChIKey of 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is OBLFKWWWBVRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-14-18-17(19)15-16/h15H,2-7,11,13-14H2,1H3,(H,18,19).
What are the key properties of 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one?
5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 257.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-undeca-1,3-diynyl-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 10729862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).