3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile

C16H18N4 — CID 58063984

IUPAC3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C16H18N4/c17-11-12-4-5-15-14(10-12)18-16-6-7-19(8-9-20(15)16)13-2-1-3-13/h4-5,10,13H,1-3,6-9H2
InChIKeyYVBGCLYUVATRKO-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.32
Rot. Bonds1

About 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile

3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile (PubChem CID 58063984) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
PubChem CID58063984
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C16H18N4/c17-11-12-4-5-15-14(10-12)18-16-6-7-19(8-9-20(15)16)13-2-1-3-13/h4-5,10,13H,1-3,6-9H2
InChIKeyYVBGCLYUVATRKO-UHFFFAOYSA-N
XLogP2.32
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile?
The IUPAC name of 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile (CID 58063984) is 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile.
What is the SMILES notation for 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile?
The canonical SMILES for 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile is N#Cc1ccc2c(c1)nc1n2CCN(C2CCC2)CC1.
What is the InChIKey of 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile?
The InChIKey is YVBGCLYUVATRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-11-12-4-5-15-14(10-12)18-16-6-7-19(8-9-20(15)16)13-2-1-3-13/h4-5,10,13H,1-3,6-9H2.
What are the key properties of 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile?
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile is sourced from PubChem (CID 58063984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).