7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one

C11H16N2O — CID 18943478

IUPAC7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one
SMILESCCN1CCc2c[nH]c(=O)cc2CC1
InChIInChI=1S/C11H16N2O/c1-2-13-5-3-9-7-11(14)12-8-10(9)4-6-13/h7-8H,2-6H2,1H3,(H,12,14)
InChIKeyQWRTUGNCHMMFGI-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.80
Rot. Bonds1

About 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one

7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one (PubChem CID 18943478) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one.

Molecular Properties

Compound Name7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one
PubChem CID18943478
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one
SMILESCCN1CCc2c[nH]c(=O)cc2CC1
InChIInChI=1S/C11H16N2O/c1-2-13-5-3-9-7-11(14)12-8-10(9)4-6-13/h7-8H,2-6H2,1H3,(H,12,14)
InChIKeyQWRTUGNCHMMFGI-UHFFFAOYSA-N
XLogP0.80
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one?
The IUPAC name of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one (CID 18943478) is 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one.
What is the SMILES notation for 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one?
The canonical SMILES for 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one is CCN1CCc2c[nH]c(=O)cc2CC1.
What is the InChIKey of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one?
The InChIKey is QWRTUGNCHMMFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-2-13-5-3-9-7-11(14)12-8-10(9)4-6-13/h7-8H,2-6H2,1H3,(H,12,14).
What are the key properties of 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one?
7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one has a molecular weight of 192.26 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,6,8,9-tetrahydro-2H-pyrido[3,4-d]azepin-3-one is sourced from PubChem (CID 18943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).