3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C21H24FN2O2+ — CID 4245799

IUPAC3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccccc1N1CC(O)(c2ccc(F)cc2)[N+]2=C1CCCCC2
InChIInChI=1S/C21H24FN2O2/c1-26-19-8-5-4-7-18(19)23-15-21(25,16-10-12-17(22)13-11-16)24-14-6-2-3-9-20(23)24/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1
InChIKeyVKDZEKYWHLVPJM-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.48
Rot. Bonds3

About 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 4245799) has the molecular formula C21H24FN2O2+ and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID4245799
Molecular FormulaC21H24FN2O2+
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccccc1N1CC(O)(c2ccc(F)cc2)[N+]2=C1CCCCC2
InChIInChI=1S/C21H24FN2O2/c1-26-19-8-5-4-7-18(19)23-15-21(25,16-10-12-17(22)13-11-16)24-14-6-2-3-9-20(23)24/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1
InChIKeyVKDZEKYWHLVPJM-UHFFFAOYSA-N
XLogP3.48
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 4245799) is 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is COc1ccccc1N1CC(O)(c2ccc(F)cc2)[N+]2=C1CCCCC2.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is VKDZEKYWHLVPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O2/c1-26-19-8-5-4-7-18(19)23-15-21(25,16-10-12-17(22)13-11-16)24-14-6-2-3-9-20(23)24/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 355.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 4245799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).