4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide

C28H27FNO3+ — CID 175884371

IUPAC4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide
SMILESCc1cc(C2=C(C3CCOCC3)[N+](=O)Cc3cc(OCc4ccccc4)ccc32)ccc1F
InChIInChI=1S/C28H27FNO3/c1-19-15-22(7-10-26(19)29)27-25-9-8-24(33-18-20-5-3-2-4-6-20)16-23(25)17-30(31)28(27)21-11-13-32-14-12-21/h2-10,15-16,21H,11-14,17-18H2,1H3/q+1
InChIKeyZJNMBXBZSABHJL-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.19
Rot. Bonds5

About 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide

4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide (PubChem CID 175884371) has the molecular formula C28H27FNO3+ and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide
PubChem CID175884371
Molecular FormulaC28H27FNO3+
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide
SMILESCc1cc(C2=C(C3CCOCC3)[N+](=O)Cc3cc(OCc4ccccc4)ccc32)ccc1F
InChIInChI=1S/C28H27FNO3/c1-19-15-22(7-10-26(19)29)27-25-9-8-24(33-18-20-5-3-2-4-6-20)16-23(25)17-30(31)28(27)21-11-13-32-14-12-21/h2-10,15-16,21H,11-14,17-18H2,1H3/q+1
InChIKeyZJNMBXBZSABHJL-UHFFFAOYSA-N
XLogP6.19
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide with MolForge

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Related Compounds

2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine
CID 166778713
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
CID 156880293
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922
methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
CID 156877226
4-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3,4-dihydro-1H-isochromene
CID 177249806
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
3-fluoro-4-(4-phenylmethoxyphenyl)phenol
CID 53219756
4-(dimethoxymethyl)-1-[4-[3-(3,4-dimethylphenyl)-7-phenylmethoxy-2H-chromen-4-yl]-2-fluorophenyl]piperidine
CID 158789412
7-phenylmethoxy-3,4-bis(4-phenylmethoxyphenyl)-2H-chromene
CID 67497871
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide (CID 175884371) is 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide is Cc1cc(C2=C(C3CCOCC3)[N+](=O)Cc3cc(OCc4ccccc4)ccc32)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide?
The InChIKey is ZJNMBXBZSABHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FNO3/c1-19-15-22(7-10-26(19)29)27-25-9-8-24(33-18-20-5-3-2-4-6-20)16-23(25)17-30(31)28(27)21-11-13-32-14-12-21/h2-10,15-16,21H,11-14,17-18H2,1H3/q+1.
What are the key properties of 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide?
4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide has a molecular weight of 444.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide is sourced from PubChem (CID 175884371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).