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

C21H24BrN2O2+ — CID 25273713

IUPAC(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCOc1ccccc1N1C2=[N+](CCCCC2)C[C@]1(O)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrN2O2/c1-26-19-8-5-4-7-18(19)24-20-9-3-2-6-14-23(20)15-21(24,25)16-10-12-17(22)13-11-16/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1/t21-/m0/s1
InChIKeyXAOOOEVVDSNYIF-NRFANRHFSA-N
MW416.34 g/mol
LogP4.11
Rot. Bonds3

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

(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 25273713) has the molecular formula C21H24BrN2O2+ and a molecular weight of 416.34 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID25273713
Molecular FormulaC21H24BrN2O2+
Molecular Weight416.34 g/mol
Exact Mass415.10
IUPAC Name(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCOc1ccccc1N1C2=[N+](CCCCC2)C[C@]1(O)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrN2O2/c1-26-19-8-5-4-7-18(19)24-20-9-3-2-6-14-23(20)15-21(24,25)16-10-12-17(22)13-11-16/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1/t21-/m0/s1
InChIKeyXAOOOEVVDSNYIF-NRFANRHFSA-N
XLogP4.11
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 54.11
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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Related Compounds

1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4550405
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
2-(4-bromophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide
CID 21177528
1-(4-bromophenyl)-2-methyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 171977423
(2R)-1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4076863
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-(4-bromophenyl)-2-(4-methoxyphenyl)-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol bromide
CID 21178800
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 986977
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095611

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 25273713) is (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is COc1ccccc1N1C2=[N+](CCCCC2)C[C@]1(O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is XAOOOEVVDSNYIF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24BrN2O2/c1-26-19-8-5-4-7-18(19)24-20-9-3-2-6-14-23(20)15-21(24,25)16-10-12-17(22)13-11-16/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1/t21-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 416.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 25273713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).