8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one

C17H18BrFN3O2+ — CID 118498890

IUPAC8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one
SMILESCOC1CCC([N+]2(C)C(=O)Nc3c2cnc2cc(F)c(Br)cc32)C1
InChIInChI=1S/C17H17BrFN3O2/c1-22(9-3-4-10(5-9)24-2)15-8-20-14-7-13(19)12(18)6-11(14)16(15)21-17(22)23/h6-10H,3-5H2,1-2H3/p+1
InChIKeyCJGGYXCIWSPKJX-UHFFFAOYSA-O
MW395.25 g/mol
LogP4.19
Rot. Bonds2

About 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one

8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one (PubChem CID 118498890) has the molecular formula C17H18BrFN3O2+ and a molecular weight of 395.25 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one
PubChem CID118498890
Molecular FormulaC17H18BrFN3O2+
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one
SMILESCOC1CCC([N+]2(C)C(=O)Nc3c2cnc2cc(F)c(Br)cc32)C1
InChIInChI=1S/C17H17BrFN3O2/c1-22(9-3-4-10(5-9)24-2)15-8-20-14-7-13(19)12(18)6-11(14)16(15)21-17(22)23/h6-10H,3-5H2,1-2H3/p+1
InChIKeyCJGGYXCIWSPKJX-UHFFFAOYSA-O
XLogP4.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
The IUPAC name of 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one (CID 118498890) is 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one.
What is the SMILES notation for 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
The canonical SMILES for 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one is COC1CCC([N+]2(C)C(=O)Nc3c2cnc2cc(F)c(Br)cc32)C1.
What is the InChIKey of 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
The InChIKey is CJGGYXCIWSPKJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrFN3O2/c1-22(9-3-4-10(5-9)24-2)15-8-20-14-7-13(19)12(18)6-11(14)16(15)21-17(22)23/h6-10H,3-5H2,1-2H3/p+1.
What are the key properties of 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one?
8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one has a molecular weight of 395.25 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3-(3-methoxycyclopentyl)-3-methyl-1H-imidazo[4,5-c]quinolin-3-ium-2-one is sourced from PubChem (CID 118498890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).