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

C20H21BrClN2O+ — CID 30284896

IUPAC(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESO[C@@]1(c2ccc(Br)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C20H21BrClN2O/c21-16-7-5-15(6-8-16)20(25)14-23(18-11-9-17(22)10-12-18)19-4-2-1-3-13-24(19)20/h5-12,25H,1-4,13-14H2/q+1/t20-/m1/s1
InChIKeyVNRPPJYUYHDGOM-HXUWFJFHSA-N
MW420.76 g/mol
LogP4.75
Rot. Bonds2

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

(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 30284896) has the molecular formula C20H21BrClN2O+ and a molecular weight of 420.76 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID30284896
Molecular FormulaC20H21BrClN2O+
Molecular Weight420.76 g/mol
Exact Mass419.05
IUPAC Name(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESO[C@@]1(c2ccc(Br)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C20H21BrClN2O/c21-16-7-5-15(6-8-16)20(25)14-23(18-11-9-17(22)10-12-18)19-4-2-1-3-13-24(19)20/h5-12,25H,1-4,13-14H2/q+1/t20-/m1/s1
InChIKeyVNRPPJYUYHDGOM-HXUWFJFHSA-N
XLogP4.75
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.76
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135714
(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 6923229
3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 21205730
3-(4-bromophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4146719
(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
(3R)-3-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031129
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
1,3-bis(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135658
(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
3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 3474053
(3S)-1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031124

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 30284896) is (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is O[C@@]1(c2ccc(Br)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2.
What is the InChIKey of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is VNRPPJYUYHDGOM-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21BrClN2O/c21-16-7-5-15(6-8-16)20(25)14-23(18-11-9-17(22)10-12-18)19-4-2-1-3-13-24(19)20/h5-12,25H,1-4,13-14H2/q+1/t20-/m1/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 420.76 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 30284896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).