1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine

C9H16N2 — CID 19107141

IUPAC1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine
SMILESC1=CC2CCCCNN2CC1
InChIInChI=1S/C9H16N2/c1-3-7-10-11-8-4-2-6-9(11)5-1/h2,6,9-10H,1,3-5,7-8H2
InChIKeyRXFFQBYNCVPZGL-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.31
Rot. Bonds

About 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine

1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine (PubChem CID 19107141) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine.

Molecular Properties

Compound Name1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine
PubChem CID19107141
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine
SMILESC1=CC2CCCCNN2CC1
InChIInChI=1S/C9H16N2/c1-3-7-10-11-8-4-2-6-9(11)5-1/h2,6,9-10H,1,3-5,7-8H2
InChIKeyRXFFQBYNCVPZGL-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
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 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine?
The IUPAC name of 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine (CID 19107141) is 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine.
What is the SMILES notation for 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine?
The canonical SMILES for 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine is C1=CC2CCCCNN2CC1.
What is the InChIKey of 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine?
The InChIKey is RXFFQBYNCVPZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-3-7-10-11-8-4-2-6-9(11)5-1/h2,6,9-10H,1,3-5,7-8H2.
What are the key properties of 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine?
1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine has a molecular weight of 152.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,5a,8,9-octahydropyrido[1,2-b]diazepine is sourced from PubChem (CID 19107141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).