1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one

C17H23NO2 — CID 102595226

IUPAC1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one
SMILES[2H]C([2H])(CCCc1ccccc1)C(=O)N1CCCCCC1=O
InChIInChI=1S/C17H23NO2/c19-16-12-5-2-8-14-18(16)17(20)13-7-6-11-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2/i13D2
InChIKeyYQLFKMPWYVEEHB-KLTYLHELSA-N
MW275.39 g/mol
LogP3.33
Rot. Bonds5

About 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one

1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one (PubChem CID 102595226) has the molecular formula C17H23NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one.

Molecular Properties

Compound Name1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one
PubChem CID102595226
Molecular FormulaC17H23NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one
SMILES[2H]C([2H])(CCCc1ccccc1)C(=O)N1CCCCCC1=O
InChIInChI=1S/C17H23NO2/c19-16-12-5-2-8-14-18(16)17(20)13-7-6-11-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2/i13D2
InChIKeyYQLFKMPWYVEEHB-KLTYLHELSA-N
XLogP3.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one?
The IUPAC name of 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one (CID 102595226) is 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one.
What is the SMILES notation for 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one?
The canonical SMILES for 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one is [2H]C([2H])(CCCc1ccccc1)C(=O)N1CCCCCC1=O.
What is the InChIKey of 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one?
The InChIKey is YQLFKMPWYVEEHB-KLTYLHELSA-N. The full InChI is InChI=1S/C17H23NO2/c19-16-12-5-2-8-14-18(16)17(20)13-7-6-11-15-9-3-1-4-10-15/h1,3-4,9-10H,2,5-8,11-14H2/i13D2.
What are the key properties of 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one?
1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dideuterio-5-phenylpentanoyl)azepan-2-one is sourced from PubChem (CID 102595226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).