1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone

C11H15NO2 — CID 123585439

IUPAC1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone
SMILESCCC1C=C(OC)C=CC(C(C)=O)=N1
InChIInChI=1S/C11H15NO2/c1-4-9-7-10(14-3)5-6-11(12-9)8(2)13/h5-7,9H,4H2,1-3H3
InChIKeyVBKAZKGJIPTGLJ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.90
Rot. Bonds3

About 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone

1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone (PubChem CID 123585439) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone
PubChem CID123585439
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone
SMILESCCC1C=C(OC)C=CC(C(C)=O)=N1
InChIInChI=1S/C11H15NO2/c1-4-9-7-10(14-3)5-6-11(12-9)8(2)13/h5-7,9H,4H2,1-3H3
InChIKeyVBKAZKGJIPTGLJ-UHFFFAOYSA-N
XLogP1.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine
CID 123307217
(6-methoxy-2-methyl-2H-quinolin-3-ylidene)methanone
CID 174356163
7-methoxy-3-methyl-4aH-quinoxalin-2-one
CID 76851616
4-Methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene
CID 102402600

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone?
The IUPAC name of 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone (CID 123585439) is 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone.
What is the SMILES notation for 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone?
The canonical SMILES for 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone is CCC1C=C(OC)C=CC(C(C)=O)=N1.
What is the InChIKey of 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone?
The InChIKey is VBKAZKGJIPTGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-9-7-10(14-3)5-6-11(12-9)8(2)13/h5-7,9H,4H2,1-3H3.
What are the key properties of 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone?
1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone has a molecular weight of 193.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone is sourced from PubChem (CID 123585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).