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

C44H48N8 — CID 159173102

IUPAC4-(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
SMILESCC(C)(C)N1CCc2nc3cc(-c4ccc(C#N)cc4)ccc3n2CC1.CC(C)(C)N1CCc2nc3ccc(-c4ccc(C#N)cc4)cc3n2CC1
InChIInChI=1S/2C22H24N4/c1-22(2,3)25-11-10-21-24-19-14-18(8-9-20(19)26(21)13-12-25)17-6-4-16(15-23)5-7-17;1-22(2,3)25-11-10-21-24-19-9-8-18(14-20(19)26(21)13-12-25)17-6-4-16(15-23)5-7-17/h2*4-9,14H,10-13H2,1-3H3
InChIKeyKLYAGMBKFXKELT-UHFFFAOYSA-N
MW688.92 g/mol
LogP8.46
Rot. Bonds2

About 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

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 (PubChem CID 159173102) has the molecular formula C44H48N8 and a molecular weight of 688.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID159173102
Molecular FormulaC44H48N8
Molecular Weight688.92 g/mol
Exact Mass688.40
IUPAC Name4-(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
SMILESCC(C)(C)N1CCc2nc3cc(-c4ccc(C#N)cc4)ccc3n2CC1.CC(C)(C)N1CCc2nc3ccc(-c4ccc(C#N)cc4)cc3n2CC1
InChIInChI=1S/2C22H24N4/c1-22(2,3)25-11-10-21-24-19-14-18(8-9-20(19)26(21)13-12-25)17-6-4-16(15-23)5-7-17;1-22(2,3)25-11-10-21-24-19-9-8-18(14-20(19)26(21)13-12-25)17-6-4-16(15-23)5-7-17/h2*4-9,14H,10-13H2,1-3H3
InChIKeyKLYAGMBKFXKELT-UHFFFAOYSA-N
XLogP8.46
TPSA89.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
CID 46871364
4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile
CID 66680580
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
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
4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
CID 70644828
2-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)propan-2-amine
CID 117307095
[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine
CID 56644969
1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
CID 58063987
4-[6-(3,6-diphenylcarbazol-9-yl)-4-phenyl-2-pyridinyl]benzonitrile
CID 118543563
4-[6-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-1-methylbenzimidazol-2-yl]benzonitrile
CID 162735903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)N1CCc2nc3cc(-c4ccc(C#N)cc4)ccc3n2CC1.CC(C)(C)N1CCc2nc3ccc(-c4ccc(C#N)cc4)cc3n2CC1.
What is the InChIKey of 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?
The InChIKey is KLYAGMBKFXKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N4/c1-22(2,3)25-11-10-21-24-19-14-18(8-9-20(19)26(21)13-12-25)17-6-4-16(15-23)5-7-17;1-22(2,3)25-11-10-21-24-19-9-8-18(14-20(19)26(21)13-12-25)17-6-4-16(15-23)5-7-17/h2*4-9,14H,10-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 688.92 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159173102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).