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

C23H33N5 — CID 58063723

IUPAC3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1cc2c(cc1N1CCN(C3CCC3)CC1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C23H33N5/c1-3-18(4-1)25-10-9-23-24-21-17-20(7-8-22(21)28(23)16-15-25)27-13-11-26(12-14-27)19-5-2-6-19/h7-8,17-19H,1-6,9-16H2
InChIKeyRANIOYHGBZFOBI-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.12
Rot. Bonds3

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

3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 58063723) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID58063723
Molecular FormulaC23H33N5
Molecular Weight379.55 g/mol
Exact Mass379.27
IUPAC Name3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1cc2c(cc1N1CCN(C3CCC3)CC1)nc1n2CCN(C2CCC2)CC1
InChIInChI=1S/C23H33N5/c1-3-18(4-1)25-10-9-23-24-21-17-20(7-8-22(21)28(23)16-15-25)27-13-11-26(12-14-27)19-5-2-6-19/h7-8,17-19H,1-6,9-16H2
InChIKeyRANIOYHGBZFOBI-UHFFFAOYSA-N
XLogP3.12
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 58063723) is 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is c1cc2c(cc1N1CCN(C3CCC3)CC1)nc1n2CCN(C2CCC2)CC1.
What is the InChIKey of 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is RANIOYHGBZFOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5/c1-3-18(4-1)25-10-9-23-24-21-17-20(7-8-22(21)28(23)16-15-25)27-13-11-26(12-14-27)19-5-2-6-19/h7-8,17-19H,1-6,9-16H2.
What are the key properties of 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 379.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 58063723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).