3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one

C12H16N2O — CID 156842913

IUPAC3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
SMILESCCC1CCc2ccncc2N(C)C1=O
InChIInChI=1S/C12H16N2O/c1-3-9-4-5-10-6-7-13-8-11(10)14(2)12(9)15/h6-9H,3-5H2,1-2H3
InChIKeyQILGQQGYOAOJCF-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.02
Rot. Bonds1

About 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one

3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one (PubChem CID 156842913) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one.

Molecular Properties

Compound Name3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
PubChem CID156842913
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one
SMILESCCC1CCc2ccncc2N(C)C1=O
InChIInChI=1S/C12H16N2O/c1-3-9-4-5-10-6-7-13-8-11(10)14(2)12(9)15/h6-9H,3-5H2,1-2H3
InChIKeyQILGQQGYOAOJCF-UHFFFAOYSA-N
XLogP2.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The IUPAC name of 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one (CID 156842913) is 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one.
What is the SMILES notation for 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The canonical SMILES for 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one is CCC1CCc2ccncc2N(C)C1=O.
What is the InChIKey of 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
The InChIKey is QILGQQGYOAOJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-9-4-5-10-6-7-13-8-11(10)14(2)12(9)15/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one?
3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4,5-dihydro-3H-pyrido[3,4-b]azepin-2-one is sourced from PubChem (CID 156842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).