3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C21H23N3 — CID 58063789

IUPAC3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C21H23N3/c1-2-5-16(6-3-1)17-9-10-20-19(15-17)22-21-11-12-23(13-14-24(20)21)18-7-4-8-18/h1-3,5-6,9-10,15,18H,4,7-8,11-14H2
InChIKeyHNJKNZACRLIEGK-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.11
Rot. Bonds2

About 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 58063789) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID58063789
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C21H23N3/c1-2-5-16(6-3-1)17-9-10-20-19(15-17)22-21-11-12-23(13-14-24(20)21)18-7-4-8-18/h1-3,5-6,9-10,15,18H,4,7-8,11-14H2
InChIKeyHNJKNZACRLIEGK-UHFFFAOYSA-N
XLogP4.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
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-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
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-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
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
4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile
CID 158072555

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 58063789) is 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is c1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is HNJKNZACRLIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-2-5-16(6-3-1)17-9-10-20-19(15-17)22-21-11-12-23(13-14-24(20)21)18-7-4-8-18/h1-3,5-6,9-10,15,18H,4,7-8,11-14H2.
What are the key properties of 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 317.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 58063789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).