3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde

C17H23N3O — CID 163467158

IUPAC3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde
SMILESCC12CCN(C3CCC3)CCN1c1ccc(C=O)cc1N2
InChIInChI=1S/C17H23N3O/c1-17-7-8-19(14-3-2-4-14)9-10-20(17)16-6-5-13(12-21)11-15(16)18-17/h5-6,11-12,14,18H,2-4,7-10H2,1H3
InChIKeyBTOKJIGIBQXBKY-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.71
Rot. Bonds2

About 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde

3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde (PubChem CID 163467158) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde.

Molecular Properties

Compound Name3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde
PubChem CID163467158
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde
SMILESCC12CCN(C3CCC3)CCN1c1ccc(C=O)cc1N2
InChIInChI=1S/C17H23N3O/c1-17-7-8-19(14-3-2-4-14)9-10-20(17)16-6-5-13(12-21)11-15(16)18-17/h5-6,11-12,14,18H,2-4,7-10H2,1H3
InChIKeyBTOKJIGIBQXBKY-UHFFFAOYSA-N
XLogP2.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde?
The IUPAC name of 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde (CID 163467158) is 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde.
What is the SMILES notation for 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde?
The canonical SMILES for 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde is CC12CCN(C3CCC3)CCN1c1ccc(C=O)cc1N2.
What is the InChIKey of 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde?
The InChIKey is BTOKJIGIBQXBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17-7-8-19(14-3-2-4-14)9-10-20(17)16-6-5-13(12-21)11-15(16)18-17/h5-6,11-12,14,18H,2-4,7-10H2,1H3.
What are the key properties of 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde?
3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde has a molecular weight of 285.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5a-methyl-2,4,5,6-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole-8-carbaldehyde is sourced from PubChem (CID 163467158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).