1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one

C11H14N2O — CID 70013240

IUPAC1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one
SMILESCCN1C(=O)CCC=C2C=CNC=C21
InChIInChI=1S/C11H14N2O/c1-2-13-10-8-12-7-6-9(10)4-3-5-11(13)14/h4,6-8,12H,2-3,5H2,1H3
InChIKeyWKLUPYYECBAPBT-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.51
Rot. Bonds1

About 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one

1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one (PubChem CID 70013240) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one.

Molecular Properties

Compound Name1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one
PubChem CID70013240
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one
SMILESCCN1C(=O)CCC=C2C=CNC=C21
InChIInChI=1S/C11H14N2O/c1-2-13-10-8-12-7-6-9(10)4-3-5-11(13)14/h4,6-8,12H,2-3,5H2,1H3
InChIKeyWKLUPYYECBAPBT-UHFFFAOYSA-N
XLogP1.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The IUPAC name of 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one (CID 70013240) is 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one.
What is the SMILES notation for 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The canonical SMILES for 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one is CCN1C(=O)CCC=C2C=CNC=C21.
What is the InChIKey of 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The InChIKey is WKLUPYYECBAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-13-10-8-12-7-6-9(10)4-3-5-11(13)14/h4,6-8,12H,2-3,5H2,1H3.
What are the key properties of 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one?
1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one has a molecular weight of 190.25 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,8-dihydro-3H-pyrido[3,4-b]azepin-2-one is sourced from PubChem (CID 70013240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).