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

C20H22N4 — CID 56644753

IUPAC3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)nc1
InChIInChI=1S/C20H22N4/c1-2-10-21-17(6-1)15-7-8-19-18(14-15)22-20-9-11-23(12-13-24(19)20)16-4-3-5-16/h1-2,6-8,10,14,16H,3-5,9,11-13H2
InChIKeyXHGBBDUNYLVYQO-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.51
Rot. Bonds2

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

3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 56644753) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID56644753
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)nc1
InChIInChI=1S/C20H22N4/c1-2-10-21-17(6-1)15-7-8-19-18(14-15)22-20-9-11-23(12-13-24(19)20)16-4-3-5-16/h1-2,6-8,10,14,16H,3-5,9,11-13H2
InChIKeyXHGBBDUNYLVYQO-UHFFFAOYSA-N
XLogP3.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-8-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
N'-[5-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)pyrazin-2-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 70865710
3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 159656599
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
CID 46870398
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 56644753) is 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is c1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)nc1.
What is the InChIKey of 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is XHGBBDUNYLVYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-2-10-21-17(6-1)15-7-8-19-18(14-15)22-20-9-11-23(12-13-24(19)20)16-4-3-5-16/h1-2,6-8,10,14,16H,3-5,9,11-13H2.
What are the key properties of 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 318.42 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 56644753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).