2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide

C26H25BrFNO3 — CID 118558018

IUPAC2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(F)c3)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C26H25FNO3.BrH/c1-17(29)25-16-28(15-18-4-3-5-22(27)12-18)11-10-20(25)13-21-7-6-19-14-23(31-2)8-9-24(19)26(21)30;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyWHEWDFDDGJOOQU-UHFFFAOYSA-M
MW498.39 g/mol
LogP1.36
Rot. Bonds6

About 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide

2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (PubChem CID 118558018) has the molecular formula C26H25BrFNO3 and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
PubChem CID118558018
Molecular FormulaC26H25BrFNO3
Molecular Weight498.39 g/mol
Exact Mass497.10
IUPAC Name2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(F)c3)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C26H25FNO3.BrH/c1-17(29)25-16-28(15-18-4-3-5-22(27)12-18)11-10-20(25)13-21-7-6-19-14-23(31-2)8-9-24(19)26(21)30;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyWHEWDFDDGJOOQU-UHFFFAOYSA-M
XLogP1.36
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-acetyl-1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
CID 118557818
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 118563611
2-[(3-acetyl-4-pyridinyl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 118558014
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-[(1-benzyl-3-bromopyridin-1-ium-4-yl)methyl]-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 118563608
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
2-(3-fluorophenyl)acetic acid;2-(3-fluorophenyl)-1-(2-hydroxy-4-methoxyphenyl)ethanone
CID 161326312
2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159380
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (CID 118558018) is 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.
What is the SMILES notation for 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(F)c3)cc1C(C)=O)C2=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The InChIKey is WHEWDFDDGJOOQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25FNO3.BrH/c1-17(29)25-16-28(15-18-4-3-5-22(27)12-18)11-10-20(25)13-21-7-6-19-14-23(31-2)8-9-24(19)26(21)30;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide has a molecular weight of 498.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is sourced from PubChem (CID 118558018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).