2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine

C9H16N2 — CID 67071103

IUPAC2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine
SMILESC1=C2CNCCC2CCCN1
InChIInChI=1S/C9H16N2/c1-2-8-3-5-11-7-9(8)6-10-4-1/h6,8,10-11H,1-5,7H2
InChIKeyYHYXKRNHCFCUTM-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.86
Rot. Bonds

About 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine

2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine (PubChem CID 67071103) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine
PubChem CID67071103
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine
SMILESC1=C2CNCCC2CCCN1
InChIInChI=1S/C9H16N2/c1-2-8-3-5-11-7-9(8)6-10-4-1/h6,8,10-11H,1-5,7H2
InChIKeyYHYXKRNHCFCUTM-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine?
The IUPAC name of 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine (CID 67071103) is 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine.
What is the SMILES notation for 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine?
The canonical SMILES for 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine is C1=C2CNCCC2CCCN1.
What is the InChIKey of 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine?
The InChIKey is YHYXKRNHCFCUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-8-3-5-11-7-9(8)6-10-4-1/h6,8,10-11H,1-5,7H2.
What are the key properties of 2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine?
2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine has a molecular weight of 152.24 g/mol, XLogP of 0.86, 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,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine is sourced from PubChem (CID 67071103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).