(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

C20H22FN2O2+ — CID 7031122

IUPAC(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccc(N2C[C@@](O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C20H22FN2O2/c1-25-18-11-9-17(10-12-18)22-14-20(24,15-5-7-16(21)8-6-15)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m1/s1
InChIKeySHWJSQJOLTUVBC-HXUWFJFHSA-N
MW341.41 g/mol
LogP3.09
Rot. Bonds3

About (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol

(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (PubChem CID 7031122) has the molecular formula C20H22FN2O2+ and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
PubChem CID7031122
Molecular FormulaC20H22FN2O2+
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
SMILESCOc1ccc(N2C[C@@](O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1
InChIInChI=1S/C20H22FN2O2/c1-25-18-11-9-17(10-12-18)22-14-20(24,15-5-7-16(21)8-6-15)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m1/s1
InChIKeySHWJSQJOLTUVBC-HXUWFJFHSA-N
XLogP3.09
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.09
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

(3S)-1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031124
(3R)-3-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031129
(3R)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237071
(3S)-1-[4-(difluoromethoxy)phenyl]-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 1237072
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031325
3-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 45123562
(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
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 1414604
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095611
1,3-bis(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135658

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol (CID 7031122) is (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is COc1ccc(N2C[C@@](O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
The InChIKey is SHWJSQJOLTUVBC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22FN2O2/c1-25-18-11-9-17(10-12-18)22-14-20(24,15-5-7-16(21)8-6-15)23-13-3-2-4-19(22)23/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m1/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol?
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol has a molecular weight of 341.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol is sourced from PubChem (CID 7031122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).