3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine

C9H16N2 — CID 19966433

IUPAC3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine
SMILESC1=CC2CCCCN2CCN1
InChIInChI=1S/C9H16N2/c1-2-7-11-8-6-10-5-4-9(11)3-1/h4-5,9-10H,1-3,6-8H2
InChIKeyLSCMEVOKEHVNLY-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.96
Rot. Bonds

About 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine

3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine (PubChem CID 19966433) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine
PubChem CID19966433
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine
SMILESC1=CC2CCCCN2CCN1
InChIInChI=1S/C9H16N2/c1-2-7-11-8-6-10-5-4-9(11)3-1/h4-5,9-10H,1-3,6-8H2
InChIKeyLSCMEVOKEHVNLY-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 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine?
The IUPAC name of 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine (CID 19966433) is 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine.
What is the SMILES notation for 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine?
The canonical SMILES for 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine is C1=CC2CCCCN2CCN1.
What is the InChIKey of 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine?
The InChIKey is LSCMEVOKEHVNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-7-11-8-6-10-5-4-9(11)3-1/h4-5,9-10H,1-3,6-8H2.
What are the key properties of 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine?
3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][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 3,4,5,7,8,9,10,10a-octahydropyrido[1,2-d][1,4]diazepine is sourced from PubChem (CID 19966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).