4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

C27H25FN+ — CID 159204975

IUPAC4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(-c3ccccc3)c(F)cc2C)c2cc3c(cc12)CCC3
InChIInChI=1S/C27H25FN/c1-17-12-26(28)24(19-8-5-4-6-9-19)16-23(17)27-25-15-21-11-7-10-20(21)14-22(25)13-18(2)29(27)3/h4-6,8-9,12-16H,7,10-11H2,1-3H3/q+1/i13D
InChIKeyDYWLNGNGBCDSFP-YSOHJTORSA-N
MW383.51 g/mol
LogP6.24
Rot. Bonds2

About 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (PubChem CID 159204975) has the molecular formula C27H25FN+ and a molecular weight of 383.51 g/mol. Its IUPAC name is 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
PubChem CID159204975
Molecular FormulaC27H25FN+
Molecular Weight383.51 g/mol
Exact Mass383.20
IUPAC Name4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(-c3ccccc3)c(F)cc2C)c2cc3c(cc12)CCC3
InChIInChI=1S/C27H25FN/c1-17-12-26(28)24(19-8-5-4-6-9-19)16-23(17)27-25-15-21-11-7-10-20(21)14-22(25)13-18(2)29(27)3/h4-6,8-9,12-16H,7,10-11H2,1-3H3/q+1/i13D
InChIKeyDYWLNGNGBCDSFP-YSOHJTORSA-N
XLogP6.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium with MolForge

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Related Compounds

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838637
4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204973
1-(5-cyclopentyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium;4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204972
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158838636
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158455772
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158444881
3-deuterio-6-(1,1-dimethylsilinan-4-yl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-(2,3-dimethyl-5-phenylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium;6-(1,1-dimethylsilinan-4-yl)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium;6-(1,1-dimethylsilinan-4-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 159939574

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The IUPAC name of 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (CID 159204975) is 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The canonical SMILES for 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(-c3ccccc3)c(F)cc2C)c2cc3c(cc12)CCC3.
What is the InChIKey of 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
The InChIKey is DYWLNGNGBCDSFP-YSOHJTORSA-N. The full InChI is InChI=1S/C27H25FN/c1-17-12-26(28)24(19-8-5-4-6-9-19)16-23(17)27-25-15-21-11-7-10-20(21)14-22(25)13-18(2)29(27)3/h4-6,8-9,12-16H,7,10-11H2,1-3H3/q+1/i13D.
What are the key properties of 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?
4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium has a molecular weight of 383.51 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is sourced from PubChem (CID 159204975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).