1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine

C9H16N2 — CID 22672070

IUPAC1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine
SMILESC1=CN2CCCCC2CNC1
InChIInChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h3,7,9-10H,1-2,4-6,8H2
InChIKeyMYBOTUJPOSBJSE-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.96
Rot. Bonds

About 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine

1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine (PubChem CID 22672070) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine
PubChem CID22672070
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine
SMILESC1=CN2CCCCC2CNC1
InChIInChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h3,7,9-10H,1-2,4-6,8H2
InChIKeyMYBOTUJPOSBJSE-UHFFFAOYSA-N
XLogP0.96
TPSA15.27 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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
The IUPAC name of 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine (CID 22672070) is 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine is C1=CN2CCCCC2CNC1.
What is the InChIKey of 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
The InChIKey is MYBOTUJPOSBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h3,7,9-10H,1-2,4-6,8H2.
What are the key properties of 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine has a molecular weight of 152.24 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 22672070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).