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

C9H16N2 — CID 28765652

IUPAC(10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine
SMILESC1=NCCCN2CCCC[C@@H]12
InChIInChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h8-9H,1-7H2/t9-/m0/s1
InChIKeyKWPQTFXULUUCGD-VIFPVBQESA-N
MW152.24 g/mol
LogP1.32
Rot. Bonds

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

(10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine (PubChem CID 28765652) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine
PubChem CID28765652
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine
SMILESC1=NCCCN2CCCC[C@@H]12
InChIInChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h8-9H,1-7H2/t9-/m0/s1
InChIKeyKWPQTFXULUUCGD-VIFPVBQESA-N
XLogP1.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
The IUPAC name of (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine (CID 28765652) is (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
The canonical SMILES for (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine is C1=NCCCN2CCCC[C@@H]12.
What is the InChIKey of (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
The InChIKey is KWPQTFXULUUCGD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h8-9H,1-7H2/t9-/m0/s1.
What are the key properties of (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine?
(10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine has a molecular weight of 152.24 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-3,4,5,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 28765652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).