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

C22H26FN2O3+ — CID 25273716

IUPAC(2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCOc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C22H26FN2O3/c1-27-17-9-7-16(8-10-17)25-21-6-4-3-5-13-24(21)15-22(25,26)19-12-11-18(28-2)14-20(19)23/h7-12,14,26H,3-6,13,15H2,1-2H3/q+1/t22-/m0/s1
InChIKeyBRYNPUZCYVHMOL-QFIPXVFZSA-N
MW385.46 g/mol
LogP3.49
Rot. Bonds4

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

(2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 25273716) has the molecular formula C22H26FN2O3+ and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID25273716
Molecular FormulaC22H26FN2O3+
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCOc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC)cc2F)cc1
InChIInChI=1S/C22H26FN2O3/c1-27-17-9-7-16(8-10-17)25-21-6-4-3-5-13-24(21)15-22(25,26)19-12-11-18(28-2)14-20(19)23/h7-12,14,26H,3-6,13,15H2,1-2H3/q+1/t22-/m0/s1
InChIKeyBRYNPUZCYVHMOL-QFIPXVFZSA-N
XLogP3.49
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 853520
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
(2S)-1-(4-methoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 2318150
(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031360
(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 1420768
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
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-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3367896
(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
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 25273716) is (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is COc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC)cc2F)cc1.
What is the InChIKey of (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is BRYNPUZCYVHMOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26FN2O3/c1-27-17-9-7-16(8-10-17)25-21-6-4-3-5-13-24(21)15-22(25,26)19-12-11-18(28-2)14-20(19)23/h7-12,14,26H,3-6,13,15H2,1-2H3/q+1/t22-/m0/s1.
What are the key properties of (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 385.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 25273716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).