(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

C22H24ClN2O3+ — CID 25273798

IUPAC(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
SMILESO[C@]1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24ClN2O3/c23-17-7-5-16(6-8-17)22(26)15-24-11-3-1-2-4-21(24)25(22)18-9-10-19-20(14-18)28-13-12-27-19/h5-10,14,26H,1-4,11-13,15H2/q+1/t22-/m0/s1
InChIKeyRWYSCRWNFQGXJL-QFIPXVFZSA-N
MW399.90 g/mol
LogP3.76
Rot. Bonds2

About (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

(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 (PubChem CID 25273798) has the molecular formula C22H24ClN2O3+ and a molecular weight of 399.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25273798
Molecular FormulaC22H24ClN2O3+
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name(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
SMILESO[C@]1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24ClN2O3/c23-17-7-5-16(6-8-17)22(26)15-24-11-3-1-2-4-21(24)25(22)18-9-10-19-20(14-18)28-13-12-27-19/h5-10,14,26H,1-4,11-13,15H2/q+1/t22-/m0/s1
InChIKeyRWYSCRWNFQGXJL-QFIPXVFZSA-N
XLogP3.76
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
(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-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-3,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-2-ol
CID 980176
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
2-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4606782
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@]1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is RWYSCRWNFQGXJL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24ClN2O3/c23-17-7-5-16(6-8-17)22(26)15-24-11-3-1-2-4-21(24)25(22)18-9-10-19-20(14-18)28-13-12-27-19/h5-10,14,26H,1-4,11-13,15H2/q+1/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.90 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25273798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).