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

C22H23BrF2N2O — CID 16682049

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H23F2N2O.BrH/c1-16-6-8-17(9-7-16)20-15-26(21-5-3-2-4-14-25(20)21)18-10-12-19(13-11-18)27-22(23)24;/h6-13,15,22H,2-5,14H2,1H3;1H/q+1;/p-1
InChIKeyKPCXPNHPWPCHKL-UHFFFAOYSA-M
MW449.34 g/mol
LogP2.07
Rot. Bonds4

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

1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 16682049) has the molecular formula C22H23BrF2N2O and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID16682049
Molecular FormulaC22H23BrF2N2O
Molecular Weight449.34 g/mol
Exact Mass448.10
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C22H23F2N2O.BrH/c1-16-6-8-17(9-7-16)20-15-26(21-5-3-2-4-14-25(20)21)18-10-12-19(13-11-18)27-22(23)24;/h6-13,15,22H,2-5,14H2,1H3;1H/q+1;/p-1
InChIKeyKPCXPNHPWPCHKL-UHFFFAOYSA-M
XLogP2.07
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.07
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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Related Compounds

4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
(3-Methoxy-benzyl)-(1-methyl-5-phenyl-1H-imidazol-2-yl)-amine
CID 1096451
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16682544
1-Benzyl-4-(4-methoxyphenyl)-1h-imidazole
CID 6539910
4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazole
CID 6539911
(6R)-1-(2,6-dimethyl-4-pyridinyl)-3-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636309
2-(4-Difluoromethoxy-phenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 1387702
1-(4-Methoxy-phenyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16235770
7-(4-Methoxy-phenyl)-5-p-tolyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 12005570
1,3-Bis-(4-ethoxy-phenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 16681898
1-(4-(difluoromethoxy)phenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16682007

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 16682049) is 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-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-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Cc1ccc(-c2cn(-c3ccc(OC(F)F)cc3)c3[n+]2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is KPCXPNHPWPCHKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23F2N2O.BrH/c1-16-6-8-17(9-7-16)20-15-26(21-5-3-2-4-14-25(20)21)18-10-12-19(13-11-18)27-22(23)24;/h6-13,15,22H,2-5,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 449.34 g/mol, XLogP of 2.07, 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-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 16682049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).