3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile

C22H20FN3 — CID 58827183

IUPAC3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
SMILESCC1CCCC(c2ccc(C#N)cc2-c2ccc(F)cc2)n2cncc21
InChIInChI=1S/C22H20FN3/c1-15-3-2-4-21(26-14-25-13-22(15)26)19-10-5-16(12-24)11-20(19)17-6-8-18(23)9-7-17/h5-11,13-15,21H,2-4H2,1H3
InChIKeyINBJPPFZDPWSKT-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.44
Rot. Bonds2

About 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile

3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile (PubChem CID 58827183) has the molecular formula C22H20FN3 and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
PubChem CID58827183
Molecular FormulaC22H20FN3
Molecular Weight345.42 g/mol
Exact Mass345.16
IUPAC Name3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
SMILESCC1CCCC(c2ccc(C#N)cc2-c2ccc(F)cc2)n2cncc21
InChIInChI=1S/C22H20FN3/c1-15-3-2-4-21(26-14-25-13-22(15)26)19-10-5-16(12-24)11-20(19)17-6-8-18(23)9-7-17/h5-11,13-15,21H,2-4H2,1H3
InChIKeyINBJPPFZDPWSKT-UHFFFAOYSA-N
XLogP5.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-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

Osilodrostat
CID 44139752
1-methyl-5-(2-naphthyl)-1H-imidazole
CID 11550235
1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)-4-(naphthalen-1-yl)-1H-pyrrole-3-carbonitrile
CID 23646776
1-(4-Cyanobenzyl)-5-(2-methylphenyl)-1H-imidazole
CID 44187006
4-((5-phenyl-1H-imidazol-1-yl)methyl)benzonitrile
CID 44206482
1-(4-Cyanobenzyl)-5-(3-fluorophenyl)-1H-imidazole
CID 44206698
1-(4-Cyanobenzyl)-5-(2-fluorophenyl)-1H-imidazole
CID 45103912
1-{[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-amino}-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277454
1-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277534
5-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2''-methyl-biphenyl-2-carbonitrile
CID 44278126
3-(4-fluorophenyl)-4-[(5R)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]benzonitrile
CID 76335488
1-(4-Cyanobenzyl)-5-(3-methylphenyl)-1H-imidazole
CID 45103913

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
The IUPAC name of 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile (CID 58827183) is 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile is CC1CCCC(c2ccc(C#N)cc2-c2ccc(F)cc2)n2cncc21.
What is the InChIKey of 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
The InChIKey is INBJPPFZDPWSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3/c1-15-3-2-4-21(26-14-25-13-22(15)26)19-10-5-16(12-24)11-20(19)17-6-8-18(23)9-7-17/h5-11,13-15,21H,2-4H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile?
3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile has a molecular weight of 345.42 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile is sourced from PubChem (CID 58827183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).