2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine

C9H16N2 — CID 86156064

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine
SMILESC1CCC2NCCCC2=NC1
InChIInChI=1S/C9H16N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h8,11H,1-7H2
InChIKeyMYJHHVLLKUIPJR-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.36
Rot. Bonds

About 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine

2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine (PubChem CID 86156064) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine
PubChem CID86156064
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine
SMILESC1CCC2NCCCC2=NC1
InChIInChI=1S/C9H16N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h8,11H,1-7H2
InChIKeyMYJHHVLLKUIPJR-UHFFFAOYSA-N
XLogP1.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine (CID 86156064) is 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine is C1CCC2NCCCC2=NC1.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine?
The InChIKey is MYJHHVLLKUIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h8,11H,1-7H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine?
2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine has a molecular weight of 152.24 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[3,2-b]azepine is sourced from PubChem (CID 86156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).