3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C18H21N5 — CID 66680032

IUPAC3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1cnn(-c2ccc3nc4n(c3c2)CCN(C2CCC2)CC4)c1
InChIInChI=1S/C18H21N5/c1-3-14(4-1)21-10-7-18-20-16-6-5-15(23-9-2-8-19-23)13-17(16)22(18)12-11-21/h2,5-6,8-9,13-14H,1,3-4,7,10-12H2
InChIKeyURRASFGYRBTCJE-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.63
Rot. Bonds2

About 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 66680032) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID66680032
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1cnn(-c2ccc3nc4n(c3c2)CCN(C2CCC2)CC4)c1
InChIInChI=1S/C18H21N5/c1-3-14(4-1)21-10-7-18-20-16-6-5-15(23-9-2-8-19-23)13-17(16)22(18)12-11-21/h2,5-6,8-9,13-14H,1,3-4,7,10-12H2
InChIKeyURRASFGYRBTCJE-UHFFFAOYSA-N
XLogP2.63
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680494
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
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-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
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
5-cyclobutyl-15-pyrimidin-2-yl-2,5,9,15-tetrazatetracyclo[8.8.0.02,8.012,17]octadeca-1(10),8,11,17-tetraene
CID 46870858
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680882
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 66680032) is 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is c1cnn(-c2ccc3nc4n(c3c2)CCN(C2CCC2)CC4)c1.
What is the InChIKey of 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is URRASFGYRBTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-3-14(4-1)21-10-7-18-20-16-6-5-15(23-9-2-8-19-23)13-17(16)22(18)12-11-21/h2,5-6,8-9,13-14H,1,3-4,7,10-12H2.
What are the key properties of 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 307.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 66680032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).