3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

C21H20BrClF2N2O — CID 16682020

IUPAC3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESFC(F)Oc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H20ClF2N2O.BrH/c22-16-7-5-15(6-8-16)19-14-26(20-4-2-1-3-13-25(19)20)17-9-11-18(12-10-17)27-21(23)24;/h5-12,14,21H,1-4,13H2;1H/q+1;/p-1
InChIKeyFTKGWICXVGBKSU-UHFFFAOYSA-M
MW469.76 g/mol
LogP2.42
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 16682020) has the molecular formula C21H20BrClF2N2O and a molecular weight of 469.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID16682020
Molecular FormulaC21H20BrClF2N2O
Molecular Weight469.76 g/mol
Exact Mass468.04
IUPAC Name3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESFC(F)Oc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H20ClF2N2O.BrH/c22-16-7-5-15(6-8-16)19-14-26(20-4-2-1-3-13-25(19)20)17-9-11-18(12-10-17)27-21(23)24;/h5-12,14,21H,1-4,13H2;1H/q+1;/p-1
InChIKeyFTKGWICXVGBKSU-UHFFFAOYSA-M
XLogP2.42
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.76
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 16682020) is 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is FC(F)Oc1ccc(-n2cc(-c3ccc(Cl)cc3)[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is FTKGWICXVGBKSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClF2N2O.BrH/c22-16-7-5-15(6-8-16)19-14-26(20-4-2-1-3-13-25(19)20)17-9-11-18(12-10-17)27-21(23)24;/h5-12,14,21H,1-4,13H2;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 469.76 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 16682020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).