(2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

C21H22BrN2O3+ — CID 978935

IUPAC(2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESO[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22BrN2O3/c22-16-7-5-15(6-8-16)21(25)13-23-11-3-1-2-4-20(23)24(21)17-9-10-18-19(12-17)27-14-26-18/h5-10,12,25H,1-4,11,13-14H2/q+1/t21-/m0/s1
InChIKeyHWASZKFFFPILFJ-NRFANRHFSA-N
MW430.32 g/mol
LogP3.83
Rot. Bonds2

About (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

(2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 978935) has the molecular formula C21H22BrN2O3+ and a molecular weight of 430.32 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID978935
Molecular FormulaC21H22BrN2O3+
Molecular Weight430.32 g/mol
Exact Mass429.08
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESO[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22BrN2O3/c22-16-7-5-15(6-8-16)21(25)13-23-11-3-1-2-4-20(23)24(21)17-9-10-18-19(12-17)27-14-26-18/h5-10,12,25H,1-4,11,13-14H2/q+1/t21-/m0/s1
InChIKeyHWASZKFFFPILFJ-NRFANRHFSA-N
XLogP3.83
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273798
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273759
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 171977423
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 986977
(2R)-1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 21176667
2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3367896
1-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol;hydrobromide
CID 126956895
1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4550405
5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one
CID 21205197
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 978935) is (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is HWASZKFFFPILFJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22BrN2O3/c22-16-7-5-15(6-8-16)21(25)13-23-11-3-1-2-4-20(23)24(21)17-9-10-18-19(12-17)27-14-26-18/h5-10,12,25H,1-4,11,13-14H2/q+1/t21-/m0/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 430.32 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 978935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).