3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one

C22H23N5O — CID 46870398

IUPAC3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1ccc2c(c1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C22H23N5O/c28-22-24-17-6-1-2-7-20(17)27(22)16-8-9-19-18(14-16)23-21-10-11-25(12-13-26(19)21)15-4-3-5-15/h1-2,6-9,14-15H,3-5,10-13H2,(H,24,28)
InChIKeyRXWXKHDUOXEAPE-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.08
Rot. Bonds2

About 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one

3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one (PubChem CID 46870398) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
PubChem CID46870398
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1ccc2c(c1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C22H23N5O/c28-22-24-17-6-1-2-7-20(17)27(22)16-8-9-19-18(14-16)23-21-10-11-25(12-13-26(19)21)15-4-3-5-15/h1-2,6-9,14-15H,3-5,10-13H2,(H,24,28)
InChIKeyRXWXKHDUOXEAPE-UHFFFAOYSA-N
XLogP3.08
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
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3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
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CID 66680032
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
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1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
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3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
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3-cyclobutyl-10-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2,4,5,6-tetrahydro-1H-[1,5]diazocino[1,2-a]benzimidazole
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N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one (CID 46870398) is 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1-c1ccc2c(c1)nc1n2CCN(C2CCC2)CC1.
What is the InChIKey of 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one?
The InChIKey is RXWXKHDUOXEAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c28-22-24-17-6-1-2-7-20(17)27(22)16-8-9-19-18(14-16)23-21-10-11-25(12-13-26(19)21)15-4-3-5-15/h1-2,6-9,14-15H,3-5,10-13H2,(H,24,28).
What are the key properties of 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one?
3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one has a molecular weight of 373.46 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 46870398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).