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

C21H21F2N2O+ — CID 4087499

IUPAC1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)Oc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C21H21F2N2O/c22-21(23)26-18-12-10-17(11-13-18)25-19(16-7-3-1-4-8-16)15-24-14-6-2-5-9-20(24)25/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1
InChIKeyAZSMSXAKQMXWCL-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.76
Rot. Bonds4

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

1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 4087499) has the molecular formula C21H21F2N2O+ and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID4087499
Molecular FormulaC21H21F2N2O+
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESFC(F)Oc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1
InChIInChI=1S/C21H21F2N2O/c22-21(23)26-18-12-10-17(11-13-18)25-19(16-7-3-1-4-8-16)15-24-14-6-2-5-9-20(24)25/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1
InChIKeyAZSMSXAKQMXWCL-UHFFFAOYSA-N
XLogP4.76
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.76
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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Related Compounds

1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
CID 767688
2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 767633
2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium;hydrobromide
CID 126956899
1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178759
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126958327
1,3-bis[4-(difluoromethoxy)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
CID 118985439
1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
(3R)-3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095604
1,3-bis[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135304
1-[4-(difluoromethoxy)phenyl]-3-(2,4-dimethylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
CID 45145316
3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7222179
difluoromethoxybenzene;ethane
CID 142246454

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 4087499) is 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is FC(F)Oc1ccc(-n2c(-c3ccccc3)c[n+]3c2CCCCC3)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is AZSMSXAKQMXWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N2O/c22-21(23)26-18-12-10-17(11-13-18)25-19(16-7-3-1-4-8-16)15-24-14-6-2-5-9-20(24)25/h1,3-4,7-8,10-13,15,21H,2,5-6,9,14H2/q+1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 355.41 g/mol, XLogP of 4.76, 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]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 4087499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).