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

C20H22BrFN2O — CID 21176775

IUPAC2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
SMILESOC1(c2ccc(F)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1.[Br-]
InChIInChI=1S/C20H22FN2O.BrH/c21-17-12-10-16(11-13-17)20(24)15-22-14-6-2-5-9-19(22)23(20)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2;1H/q+1;/p-1
InChIKeyRDDAGQVGNUUQRM-UHFFFAOYSA-M
MW405.31 g/mol
LogP0.48
Rot. Bonds2

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

2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide (PubChem CID 21176775) has the molecular formula C20H22BrFN2O and a molecular weight of 405.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
PubChem CID21176775
Molecular FormulaC20H22BrFN2O
Molecular Weight405.31 g/mol
Exact Mass404.09
IUPAC Name2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
SMILESOC1(c2ccc(F)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1.[Br-]
InChIInChI=1S/C20H22FN2O.BrH/c21-17-12-10-16(11-13-17)20(24)15-22-14-6-2-5-9-19(22)23(20)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2;1H/q+1;/p-1
InChIKeyRDDAGQVGNUUQRM-UHFFFAOYSA-M
XLogP0.48
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
The IUPAC name of 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide (CID 21176775) is 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide.
What is the SMILES notation for 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
The canonical SMILES for 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide is OC1(c2ccc(F)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1.[Br-].
What is the InChIKey of 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
The InChIKey is RDDAGQVGNUUQRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FN2O.BrH/c21-17-12-10-16(11-13-17)20(24)15-22-14-6-2-5-9-19(22)23(20)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2;1H/q+1;/p-1.
What are the key properties of 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide?
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide has a molecular weight of 405.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide is sourced from PubChem (CID 21176775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).