1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone

C22H22F3N2O2+ — CID 2330831

IUPAC1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone
SMILESCOc1cccc(C(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1
InChIInChI=1S/C22H22F3N2O2/c1-29-17-7-5-6-15(12-17)20(28)14-27-19-13-16(22(23,24)25)9-10-18(19)26-11-4-2-3-8-21(26)27/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3/q+1
InChIKeyBSUCTVJMZSTULY-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.57
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone

1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone (PubChem CID 2330831) has the molecular formula C22H22F3N2O2+ and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone
PubChem CID2330831
Molecular FormulaC22H22F3N2O2+
Molecular Weight403.42 g/mol
Exact Mass403.16
IUPAC Name1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone
SMILESCOc1cccc(C(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1
InChIInChI=1S/C22H22F3N2O2/c1-29-17-7-5-6-15(12-17)20(28)14-27-19-13-16(22(23,24)25)9-10-18(19)26-11-4-2-3-8-21(26)27/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3/q+1
InChIKeyBSUCTVJMZSTULY-UHFFFAOYSA-N
XLogP4.57
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
CID 62025171
1-(3-methoxyphenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656006
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
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43227216
1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284721
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
1-(3-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 116588593
2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
methyl 4-[2-(3-methoxyphenyl)-2-oxoethyl]furo[3,2-b]pyrrole-5-carboxylate
CID 134136443

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone (CID 2330831) is 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone is COc1cccc(C(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone?
The InChIKey is BSUCTVJMZSTULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N2O2/c1-29-17-7-5-6-15(12-17)20(28)14-27-19-13-16(22(23,24)25)9-10-18(19)26-11-4-2-3-8-21(26)27/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3/q+1.
What are the key properties of 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone?
1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone has a molecular weight of 403.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]ethanone is sourced from PubChem (CID 2330831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).