2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide

C13H13F3N2O2 — CID 141264591

IUPAC2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC(C#CC(F)(F)F)=CCC1=O
InChIInChI=1S/C13H13F3N2O2/c1-2-10(12(17)20)18-8-6-9(3-4-11(18)19)5-7-13(14,15)16/h3,6,8,10H,2,4H2,1H3,(H2,17,20)
InChIKeyCOAQNVRUTSLZBY-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.49
Rot. Bonds3

About 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide

2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide (PubChem CID 141264591) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide
PubChem CID141264591
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC(C#CC(F)(F)F)=CCC1=O
InChIInChI=1S/C13H13F3N2O2/c1-2-10(12(17)20)18-8-6-9(3-4-11(18)19)5-7-13(14,15)16/h3,6,8,10H,2,4H2,1H3,(H2,17,20)
InChIKeyCOAQNVRUTSLZBY-UHFFFAOYSA-N
XLogP1.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide (CID 141264591) is 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=CC(C#CC(F)(F)F)=CCC1=O.
What is the InChIKey of 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide?
The InChIKey is COAQNVRUTSLZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-10(12(17)20)18-8-6-9(3-4-11(18)19)5-7-13(14,15)16/h3,6,8,10H,2,4H2,1H3,(H2,17,20).
What are the key properties of 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide?
2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide has a molecular weight of 286.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).