7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine

C11H16N2 — CID 91251223

IUPAC7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
SMILESCCC1=CC=C2CCCNC2=NC1
InChIInChI=1S/C11H16N2/c1-2-9-5-6-10-4-3-7-12-11(10)13-8-9/h5-6H,2-4,7-8H2,1H3,(H,12,13)
InChIKeyJSTNWJJISBRNIG-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.04
Rot. Bonds1

About 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine

7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine (PubChem CID 91251223) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
PubChem CID91251223
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
SMILESCCC1=CC=C2CCCNC2=NC1
InChIInChI=1S/C11H16N2/c1-2-9-5-6-10-4-3-7-12-11(10)13-8-9/h5-6H,2-4,7-8H2,1H3,(H,12,13)
InChIKeyJSTNWJJISBRNIG-UHFFFAOYSA-N
XLogP2.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine?
The IUPAC name of 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine (CID 91251223) is 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine.
What is the SMILES notation for 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine?
The canonical SMILES for 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine is CCC1=CC=C2CCCNC2=NC1.
What is the InChIKey of 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine?
The InChIKey is JSTNWJJISBRNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-9-5-6-10-4-3-7-12-11(10)13-8-9/h5-6H,2-4,7-8H2,1H3,(H,12,13).
What are the key properties of 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine?
7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine has a molecular weight of 176.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine is sourced from PubChem (CID 91251223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).