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

C22H26FN2O3+ — CID 7031360

IUPAC(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccc(N2C[C@](O)(c3ccc(OC)cc3F)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C22H26FN2O3/c1-27-17-9-7-16(8-10-17)24-15-22(26,25-13-5-3-4-6-21(24)25)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
InChIKeyUGRSGVZGVCMGLP-QFIPXVFZSA-N
MW385.46 g/mol
LogP3.49
Rot. Bonds4

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

(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7031360) has the molecular formula C22H26FN2O3+ and a molecular weight of 385.46 g/mol. Its IUPAC name is (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7031360
Molecular FormulaC22H26FN2O3+
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccc(N2C[C@](O)(c3ccc(OC)cc3F)[N+]3=C2CCCCC3)cc1
InChIInChI=1S/C22H26FN2O3/c1-27-17-9-7-16(8-10-17)24-15-22(26,25-13-5-3-4-6-21(24)25)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
InChIKeyUGRSGVZGVCMGLP-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 (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol with MolForge

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Related Compounds

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
(3S)-1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031124
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
(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
(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-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505
1-(4-chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 5076999
(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
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45052948
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-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031325

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (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) is (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is COc1ccc(N2C[C@](O)(c3ccc(OC)cc3F)[N+]3=C2CCCCC3)cc1.
What is the InChIKey of (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is UGRSGVZGVCMGLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26FN2O3/c1-27-17-9-7-16(8-10-17)24-15-22(26,25-13-5-3-4-6-21(24)25)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 (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-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 (3R)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 7031360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).