5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile

C22H24FN3 — CID 70822341

About 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile

5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 70822341) has the molecular formula C22H24FN3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 70822341
• Molecular Formula: C22H24FN3
• Molecular Weight: 349.45 g/mol
• Exact Mass: 349.20
• IUPAC Name: 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile
• SMILES: CC1CCCC(C2=CC=C(C#N)CC2C2=CCC(F)C=C2)n2cncc21
• InChI: InChI=1S/C22H24FN3/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/h5-8,10,13-15,18,20-21H,2-4,9,11H2,1H3
• InChIKey: ORFSIXDRHUKKHH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.45
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile (CID 70822341) is 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile is CC1CCCC(C2=CC=C(C#N)CC2C2=CCC(F)C=C2)n2cncc21.

What is the InChIKey of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is ORFSIXDRHUKKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3/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/h5-8,10,13-15,18,20-21H,2-4,9,11H2,1H3.

What are the key properties of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile?

5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 349.45 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 70822341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).