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

C23H25F2N2O2S+ — CID 21178759

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCOc1ccc(-c2c[n+]3c(n2-c2ccc(SC(F)F)cc2)CCCCC3)cc1OC
InChIInChI=1S/C23H25F2N2O2S/c1-28-20-12-7-16(14-21(20)29-2)19-15-26-13-5-3-4-6-22(26)27(19)17-8-10-18(11-9-17)30-23(24)25/h7-12,14-15,23H,3-6,13H2,1-2H3/q+1
InChIKeyREERKKOZEALZQB-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.49
Rot. Bonds6

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

1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 21178759) has the molecular formula C23H25F2N2O2S+ and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID21178759
Molecular FormulaC23H25F2N2O2S+
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCOc1ccc(-c2c[n+]3c(n2-c2ccc(SC(F)F)cc2)CCCCC3)cc1OC
InChIInChI=1S/C23H25F2N2O2S/c1-28-20-12-7-16(14-21(20)29-2)19-15-26-13-5-3-4-6-22(26)27(19)17-8-10-18(11-9-17)30-23(24)25/h7-12,14-15,23H,3-6,13H2,1-2H3/q+1
InChIKeyREERKKOZEALZQB-UHFFFAOYSA-N
XLogP5.49
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 21178759) is 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is COc1ccc(-c2c[n+]3c(n2-c2ccc(SC(F)F)cc2)CCCCC3)cc1OC.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is REERKKOZEALZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N2O2S/c1-28-20-12-7-16(14-21(20)29-2)19-15-26-13-5-3-4-6-22(26)27(19)17-8-10-18(11-9-17)30-23(24)25/h7-12,14-15,23H,3-6,13H2,1-2H3/q+1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 431.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 21178759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).