1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone

C22H21F2N2O+ — CID 34319491

IUPAC1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H21F2N2O/c23-18-9-5-16(6-10-18)20-14-25(22-4-2-1-3-13-26(20)22)15-21(27)17-7-11-19(24)12-8-17/h5-12,14H,1-4,13,15H2/q+1
InChIKeyQGXSAKXHVBSNJJ-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.33
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone

1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone (PubChem CID 34319491) has the molecular formula C22H21F2N2O+ and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
PubChem CID34319491
Molecular FormulaC22H21F2N2O+
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H21F2N2O/c23-18-9-5-16(6-10-18)20-14-25(22-4-2-1-3-13-26(20)22)15-21(27)17-7-11-19(24)12-8-17/h5-12,14H,1-4,13,15H2/q+1
InChIKeyQGXSAKXHVBSNJJ-UHFFFAOYSA-N
XLogP4.33
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone (CID 34319491) is 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone is O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCCCC2)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
The InChIKey is QGXSAKXHVBSNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N2O/c23-18-9-5-16(6-10-18)20-14-25(22-4-2-1-3-13-26(20)22)15-21(27)17-7-11-19(24)12-8-17/h5-12,14H,1-4,13,15H2/q+1.
What are the key properties of 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone?
1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone has a molecular weight of 367.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone is sourced from PubChem (CID 34319491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).