3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

C14H24N4 — CID 54886881

IUPAC3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(N1CCCNCC1)C2
InChIInChI=1S/C14H24N4/c1-17-12-3-4-13(17)10-14(9-12,11-15)18-7-2-5-16-6-8-18/h12-13,16H,2-10H2,1H3
InChIKeyJSVOFTXWVAXHAY-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.80
Rot. Bonds1

About 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile

3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 54886881) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID54886881
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESCN1C2CCC1CC(C#N)(N1CCCNCC1)C2
InChIInChI=1S/C14H24N4/c1-17-12-3-4-13(17)10-14(9-12,11-15)18-7-2-5-16-6-8-18/h12-13,16H,2-10H2,1H3
InChIKeyJSVOFTXWVAXHAY-UHFFFAOYSA-N
XLogP0.80
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 54886881) is 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is CN1C2CCC1CC(C#N)(N1CCCNCC1)C2.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is JSVOFTXWVAXHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-17-12-3-4-13(17)10-14(9-12,11-15)18-7-2-5-16-6-8-18/h12-13,16H,2-10H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile?
3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 248.37 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 54886881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).