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

C20H22ClN2O+ — CID 6923229

IUPAC(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESO[C@@]1(c2ccccc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C20H22ClN2O/c21-17-10-12-18(13-11-17)22-15-20(24,16-7-3-1-4-8-16)23-14-6-2-5-9-19(22)23/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1/t20-/m1/s1
InChIKeyUPXRZTUOTCZTEW-HXUWFJFHSA-N
MW341.86 g/mol
LogP3.99
Rot. Bonds2

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

(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 6923229) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID6923229
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESO[C@@]1(c2ccccc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C20H22ClN2O/c21-17-10-12-18(13-11-17)22-15-20(24,16-7-3-1-4-8-16)23-14-6-2-5-9-19(22)23/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1/t20-/m1/s1
InChIKeyUPXRZTUOTCZTEW-HXUWFJFHSA-N
XLogP3.99
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 21205730
(3R)-3-(4-chlorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031025
1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135263
3-(4-chlorophenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135714
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 30284896
3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4062328
3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45132242
3-(4-bromophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4146719
1,3-bis(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135658
3-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 45123562
(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031170
(3R)-3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095604

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 6923229) is (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is O[C@@]1(c2ccccc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is UPXRZTUOTCZTEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22ClN2O/c21-17-10-12-18(13-11-17)22-15-20(24,16-7-3-1-4-8-16)23-14-6-2-5-9-19(22)23/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1/t20-/m1/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 341.86 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 6923229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).