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

C21H24BrFN2O2 — CID 18553255

IUPAC3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCCCC3)c(F)c1.[Br-]
InChIInChI=1S/C21H24FN2O2.BrH/c1-26-17-11-12-18(19(22)14-17)21(25)15-23(16-8-4-2-5-9-16)20-10-6-3-7-13-24(20)21;/h2,4-5,8-9,11-12,14,25H,3,6-7,10,13,15H2,1H3;1H/q+1;/p-1
InChIKeyHTRZSUIGUSHTCO-UHFFFAOYSA-M
MW435.34 g/mol
LogP0.49
Rot. Bonds3

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

3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 18553255) has the molecular formula C21H24BrFN2O2 and a molecular weight of 435.34 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID18553255
Molecular FormulaC21H24BrFN2O2
Molecular Weight435.34 g/mol
Exact Mass434.10
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCCCC3)c(F)c1.[Br-]
InChIInChI=1S/C21H24FN2O2.BrH/c1-26-17-11-12-18(19(22)14-17)21(25)15-23(16-8-4-2-5-9-16)20-10-6-3-7-13-24(20)21;/h2,4-5,8-9,11-12,14,25H,3,6-7,10,13,15H2,1H3;1H/q+1;/p-1
InChIKeyHTRZSUIGUSHTCO-UHFFFAOYSA-M
XLogP0.49
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 50.49
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-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 18553255) is 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is COc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCCCC3)c(F)c1.[Br-].
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is HTRZSUIGUSHTCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24FN2O2.BrH/c1-26-17-11-12-18(19(22)14-17)21(25)15-23(16-8-4-2-5-9-16)20-10-6-3-7-13-24(20)21;/h2,4-5,8-9,11-12,14,25H,3,6-7,10,13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 435.34 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 18553255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).