2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide

C22H21Br2FN2O — CID 45135582

IUPAC2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C22H21BrFN2O.BrH/c23-18-9-5-16(6-10-18)20-14-25(22-4-2-1-3-13-26(20)22)15-21(27)17-7-11-19(24)12-8-17;/h5-12,14H,1-4,13,15H2;1H/q+1;/p-1
InChIKeyMATDMKYGWSHGOA-UHFFFAOYSA-M
MW508.23 g/mol
LogP1.96
Rot. Bonds4

About 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide

2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide (PubChem CID 45135582) has the molecular formula C22H21Br2FN2O and a molecular weight of 508.23 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
PubChem CID45135582
Molecular FormulaC22H21Br2FN2O
Molecular Weight508.23 g/mol
Exact Mass506.00
IUPAC Name2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C22H21BrFN2O.BrH/c23-18-9-5-16(6-10-18)20-14-25(22-4-2-1-3-13-26(20)22)15-21(27)17-7-11-19(24)12-8-17;/h5-12,14H,1-4,13,15H2;1H/q+1;/p-1
InChIKeyMATDMKYGWSHGOA-UHFFFAOYSA-M
XLogP1.96
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.23
LogP ≤ 51.96
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 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The IUPAC name of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide (CID 45135582) is 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The canonical SMILES for 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide is O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc(F)cc1.[Br-].
What is the InChIKey of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
The InChIKey is MATDMKYGWSHGOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21BrFN2O.BrH/c23-18-9-5-16(6-10-18)20-14-25(22-4-2-1-3-13-26(20)22)15-21(27)17-7-11-19(24)12-8-17;/h5-12,14H,1-4,13,15H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide?
2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide has a molecular weight of 508.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide is sourced from PubChem (CID 45135582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).