2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine

C9H16N2 — CID 19881641

IUPAC2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine
SMILESC1=CC2NCCCC2NCC1
InChIInChI=1S/C9H16N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h1,4,8-11H,2-3,5-7H2
InChIKeyFNZLLQYTLUWTSR-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.66
Rot. Bonds

About 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine

2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine (PubChem CID 19881641) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine
PubChem CID19881641
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine
SMILESC1=CC2NCCCC2NCC1
InChIInChI=1S/C9H16N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h1,4,8-11H,2-3,5-7H2
InChIKeyFNZLLQYTLUWTSR-UHFFFAOYSA-N
XLogP0.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine?
The IUPAC name of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine (CID 19881641) is 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine.
What is the SMILES notation for 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine?
The canonical SMILES for 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine is C1=CC2NCCCC2NCC1.
What is the InChIKey of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine?
The InChIKey is FNZLLQYTLUWTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-6-10-9-5-3-7-11-8(9)4-1/h1,4,8-11H,2-3,5-7H2.
What are the key properties of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine?
2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine has a molecular weight of 152.24 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[3,2-b]azepine is sourced from PubChem (CID 19881641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).