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

C21H21BrF2N2O — CID 16682007

IUPAC1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESFC(F)Oc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H21F2N2O.BrH/c22-21(23)26-18-12-10-17(11-13-18)25-15-19(16-7-3-1-4-8-16)24-14-6-2-5-9-20(24)25;/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2;1H/q+1;/p-1
InChIKeySJPRPFAXUAPJPG-UHFFFAOYSA-M
MW435.31 g/mol
LogP1.76
Rot. Bonds4

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

1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 16682007) has the molecular formula C21H21BrF2N2O and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID16682007
Molecular FormulaC21H21BrF2N2O
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESFC(F)Oc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H21F2N2O.BrH/c22-21(23)26-18-12-10-17(11-13-18)25-15-19(16-7-3-1-4-8-16)24-14-6-2-5-9-20(24)25;/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2;1H/q+1;/p-1
InChIKeySJPRPFAXUAPJPG-UHFFFAOYSA-M
XLogP1.76
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 51.76
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 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 16682007) is 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is FC(F)Oc1ccc(-n2cc(-c3ccccc3)[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is SJPRPFAXUAPJPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F2N2O.BrH/c22-21(23)26-18-12-10-17(11-13-18)25-15-19(16-7-3-1-4-8-16)24-14-6-2-5-9-20(24)25;/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 435.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 16682007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).