6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one

C13H19BrN2O — CID 170790329

IUPAC6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one
SMILESCCC1=C(Br)C(=O)NC(N2CCCCC2)=CC1
InChIInChI=1S/C13H19BrN2O/c1-2-10-6-7-11(15-13(17)12(10)14)16-8-4-3-5-9-16/h7H,2-6,8-9H2,1H3,(H,15,17)
InChIKeyHYWQRJYVYIIDQF-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.89
Rot. Bonds2

About 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one

6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one (PubChem CID 170790329) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one.

Molecular Properties

Compound Name6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one
PubChem CID170790329
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one
SMILESCCC1=C(Br)C(=O)NC(N2CCCCC2)=CC1
InChIInChI=1S/C13H19BrN2O/c1-2-10-6-7-11(15-13(17)12(10)14)16-8-4-3-5-9-16/h7H,2-6,8-9H2,1H3,(H,15,17)
InChIKeyHYWQRJYVYIIDQF-UHFFFAOYSA-N
XLogP2.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one?
The IUPAC name of 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one (CID 170790329) is 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one.
What is the SMILES notation for 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one?
The canonical SMILES for 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one is CCC1=C(Br)C(=O)NC(N2CCCCC2)=CC1.
What is the InChIKey of 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one?
The InChIKey is HYWQRJYVYIIDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-2-10-6-7-11(15-13(17)12(10)14)16-8-4-3-5-9-16/h7H,2-6,8-9H2,1H3,(H,15,17).
What are the key properties of 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one?
6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one has a molecular weight of 299.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-ethyl-2-piperidin-1-yl-1,4-dihydroazepin-7-one is sourced from PubChem (CID 170790329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).