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

C21H28N6 — CID 90704188

IUPAC3-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
SMILESCC1=NN=C(C)N(c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)CC1
InChIInChI=1S/C21H28N6/c1-15-8-11-26(16(2)24-23-15)18-6-7-20-19(14-18)22-21-9-10-25(12-13-27(20)21)17-4-3-5-17/h6-7,14,17H,3-5,8-13H2,1-2H3
InChIKeyZQQAUYPKHHWXDW-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.45
Rot. Bonds2

About 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

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 (PubChem CID 90704188) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID90704188
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name3-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
SMILESCC1=NN=C(C)N(c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)CC1
InChIInChI=1S/C21H28N6/c1-15-8-11-26(16(2)24-23-15)18-6-7-20-19(14-18)22-21-9-10-25(12-13-27(20)21)17-4-3-5-17/h6-7,14,17H,3-5,8-13H2,1-2H3
InChIKeyZQQAUYPKHHWXDW-UHFFFAOYSA-N
XLogP3.45
TPSA49.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
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-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
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
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NN=C(C)N(c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is ZQQAUYPKHHWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-15-8-11-26(16(2)24-23-15)18-6-7-20-19(14-18)22-21-9-10-25(12-13-27(20)21)17-4-3-5-17/h6-7,14,17H,3-5,8-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 364.50 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90704188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).