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

C26H29FN4O — CID 46404443

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

[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 46404443) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 46404443
• Molecular Formula: C26H29FN4O
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.23
• IUPAC Name: [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1cccc(N2CCN(C(=O)c3nc(-c4ccc(F)cc4)n4c3CCCCC4)CC2)c1
• InChI: InChI=1S/C26H29FN4O/c1-19-6-5-7-22(18-19)29-14-16-30(17-15-29)26(32)24-23-8-3-2-4-13-31(23)25(28-24)20-9-11-21(27)12-10-20/h5-7,9-12,18H,2-4,8,13-17H2,1H3
• InChIKey: CQYLUWHGGRYAQW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 46404443) is [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3nc(-c4ccc(F)cc4)n4c3CCCCC4)CC2)c1.

What is the InChIKey of [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is CQYLUWHGGRYAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-19-6-5-7-22(18-19)29-14-16-30(17-15-29)26(32)24-23-8-3-2-4-13-31(23)25(28-24)20-9-11-21(27)12-10-20/h5-7,9-12,18H,2-4,8,13-17H2,1H3.

What are the key properties of [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?

[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46404443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).