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

C23H25BrN2O2 — CID 15270872

IUPAC2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1.[Br-]
InChIInChI=1S/C23H25N2O2.BrH/c1-27-20-13-11-18(12-14-20)21-16-24(23-10-6-3-7-15-25(21)23)17-22(26)19-8-4-2-5-9-19;/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3;1H/q+1;/p-1
InChIKeyXHLOKMNQJLGRGL-UHFFFAOYSA-M
MW441.37 g/mol
LogP1.06
Rot. Bonds5

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

2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 15270872) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID15270872
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Name2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1.[Br-]
InChIInChI=1S/C23H25N2O2.BrH/c1-27-20-13-11-18(12-14-20)21-16-24(23-10-6-3-7-15-25(21)23)17-22(26)19-8-4-2-5-9-19;/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3;1H/q+1;/p-1
InChIKeyXHLOKMNQJLGRGL-UHFFFAOYSA-M
XLogP1.06
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide 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-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
1-[4-[3-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]phenyl]ethanone
CID 134179255
1-Benzyl-4-(4-methoxyphenyl)-1h-imidazole
CID 6539910
2-(4-Difluoromethoxy-phenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 1387702
1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16682008
(4-Fluorophenyl)(2-(4-methoxyphenyl)-1H-imidazol-4-yl)methanone
CID 49787836
(4-Phenyl-1-propyl-1H-imidazol-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 71716797
(1-Methyl-4-phenyl-1H-imidazol-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 71717412
(1-isopropyl-4-phenyl-1H-imidazol-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 71719225
(1-Ethyl-4-phenyl-1H-imidazol-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 71719837
5-[(4-Methoxyphenyl)methyl]-6-methyl-12-(4-methylimidazol-1-yl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
CID 127028415

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide (CID 15270872) is 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide is COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2CCCCC3)cc1.[Br-].
What is the InChIKey of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is XHLOKMNQJLGRGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2.BrH/c1-27-20-13-11-18(12-14-20)21-16-24(23-10-6-3-7-15-25(21)23)17-22(26)19-8-4-2-5-9-19;/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide?
2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 441.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 15270872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).