4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile

C21H18N6 — CID 66680580

IUPAC4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc4n(c3c2)CCN(c2cnc[nH]2)CC4)cc1
InChIInChI=1S/C21H18N6/c22-12-15-1-3-16(4-2-15)17-5-6-18-19(11-17)27-10-9-26(8-7-20(27)25-18)21-13-23-14-24-21/h1-6,11,13-14H,7-10H2,(H,23,24)
InChIKeyFIBJMWZQWLMDLP-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.36
Rot. Bonds2

About 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile

4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile (PubChem CID 66680580) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile
PubChem CID66680580
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc4n(c3c2)CCN(c2cnc[nH]2)CC4)cc1
InChIInChI=1S/C21H18N6/c22-12-15-1-3-16(4-2-15)17-5-6-18-19(11-17)27-10-9-26(8-7-20(27)25-18)21-13-23-14-24-21/h1-6,11,13-14H,7-10H2,(H,23,24)
InChIKeyFIBJMWZQWLMDLP-UHFFFAOYSA-N
XLogP3.36
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-tert-butyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)benzonitrile;4-(3-tert-butyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl)benzonitrile
CID 159173102
4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
CID 46871364
3-(cyclobutadienyl)-9-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66681260
1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
CID 58063966
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
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
9-chloro-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]benzimidazole
CID 13015895
4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
CID 70644828
3-(cyclobutadienyl)-9-pyrazin-2-yloxy-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680187
[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine
CID 56644969
4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile
CID 162735903
zinc;9-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-9-carbonitrile;methane;palladium;tetrakis(triphenylphosphane);dicyanide
CID 159834963

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile (CID 66680580) is 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc4n(c3c2)CCN(c2cnc[nH]2)CC4)cc1.
What is the InChIKey of 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile?
The InChIKey is FIBJMWZQWLMDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c22-12-15-1-3-16(4-2-15)17-5-6-18-19(11-17)27-10-9-26(8-7-20(27)25-18)21-13-23-14-24-21/h1-6,11,13-14H,7-10H2,(H,23,24).
What are the key properties of 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile?
4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile has a molecular weight of 354.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile is sourced from PubChem (CID 66680580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).