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

C19H23N5 — CID 46871613

IUPAC3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCc1cn(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cn1
InChIInChI=1S/C19H23N5/c1-14-12-23(13-20-14)16-5-6-18-17(11-16)21-19-7-8-22(9-10-24(18)19)15-3-2-4-15/h5-6,11-13,15H,2-4,7-10H2,1H3
InChIKeyZOTDWSGBWIZPIN-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.94
Rot. Bonds2

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

3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 46871613) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID46871613
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCc1cn(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cn1
InChIInChI=1S/C19H23N5/c1-14-12-23(13-20-14)16-5-6-18-17(11-16)21-19-7-8-22(9-10-24(18)19)15-3-2-4-15/h5-6,11-13,15H,2-4,7-10H2,1H3
InChIKeyZOTDWSGBWIZPIN-UHFFFAOYSA-N
XLogP2.94
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-8-(3,7-dimethyl-5,6-dihydro-1,2,4-triazepin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 90704188
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
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-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
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-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680032
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 46871613) is 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is Cc1cn(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cn1.
What is the InChIKey of 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is ZOTDWSGBWIZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-14-12-23(13-20-14)16-5-6-18-17(11-16)21-19-7-8-22(9-10-24(18)19)15-3-2-4-15/h5-6,11-13,15H,2-4,7-10H2,1H3.
What are the key properties of 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 321.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 46871613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).