2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone

C21H21F2N2O2+ — CID 11374370

IUPAC2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2c3[n+](c4c(F)c(F)ccc42)CCCCC3)cc1
InChIInChI=1S/C21H21F2N2O2/c1-27-15-8-6-14(7-9-15)18(26)13-25-17-11-10-16(22)20(23)21(17)24-12-4-2-3-5-19(24)25/h6-11H,2-5,12-13H2,1H3/q+1
InChIKeyLOPPRMURQLCLSD-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.82
Rot. Bonds4

About 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone

2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 11374370) has the molecular formula C21H21F2N2O2+ and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID11374370
Molecular FormulaC21H21F2N2O2+
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cn2c3[n+](c4c(F)c(F)ccc42)CCCCC3)cc1
InChIInChI=1S/C21H21F2N2O2/c1-27-15-8-6-14(7-9-15)18(26)13-25-17-11-10-16(22)20(23)21(17)24-12-4-2-3-5-19(24)25/h6-11H,2-5,12-13H2,1H3/q+1
InChIKeyLOPPRMURQLCLSD-UHFFFAOYSA-N
XLogP3.82
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
2-(5-chloroindol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 63878855
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 15885889
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 2326863
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
1-(4-chlorophenyl)-2-(3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl)ethanone
CID 51059066
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 1126140

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone (CID 11374370) is 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)Cn2c3[n+](c4c(F)c(F)ccc42)CCCCC3)cc1.
What is the InChIKey of 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is LOPPRMURQLCLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N2O2/c1-27-15-8-6-14(7-9-15)18(26)13-25-17-11-10-16(22)20(23)21(17)24-12-4-2-3-5-19(24)25/h6-11H,2-5,12-13H2,1H3/q+1.
What are the key properties of 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone?
2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 371.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-difluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 11374370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).