2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid

C33H38F2NO4+ — CID 163640252

IUPAC2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1c2c(c(C)c(-c3c(C)c4c(c(F)c3OC(C)(C)C)[OH+]CCC4)c1CC(=O)O)CN(Cc1cccc(F)c1)C2
InChIInChI=1S/C33H37F2NO4/c1-18-24(14-27(37)38)28(20(3)26-17-36(16-25(18)26)15-21-9-7-10-22(34)13-21)29-19(2)23-11-8-12-39-31(23)30(35)32(29)40-33(4,5)6/h7,9-10,13H,8,11-12,14-17H2,1-6H3,(H,37,38)/p+1
InChIKeyIDQDLOPLOIMQSA-UHFFFAOYSA-O
MW550.67 g/mol
LogP7.06
Rot. Bonds6

About 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid

2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 163640252) has the molecular formula C33H38F2NO4+ and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID163640252
Molecular FormulaC33H38F2NO4+
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Name2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1c2c(c(C)c(-c3c(C)c4c(c(F)c3OC(C)(C)C)[OH+]CCC4)c1CC(=O)O)CN(Cc1cccc(F)c1)C2
InChIInChI=1S/C33H37F2NO4/c1-18-24(14-27(37)38)28(20(3)26-17-36(16-25(18)26)15-21-9-7-10-22(34)13-21)29-19(2)23-11-8-12-39-31(23)30(35)32(29)40-33(4,5)6/h7,9-10,13H,8,11-12,14-17H2,1-6H3,(H,37,38)/p+1
InChIKeyIDQDLOPLOIMQSA-UHFFFAOYSA-O
XLogP7.06
TPSA62.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332470
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510
1'-[(3-fluorophenyl)methyl]-3,7-dimethylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155844570
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-(2-piperidin-1-ylethylcarbamoyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 123941852
2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310575
2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332707
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid
CID 83984399

Frequently Asked Questions

What is the IUPAC name of 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (CID 163640252) is 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is Cc1c2c(c(C)c(-c3c(C)c4c(c(F)c3OC(C)(C)C)[OH+]CCC4)c1CC(=O)O)CN(Cc1cccc(F)c1)C2.
What is the InChIKey of 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is IDQDLOPLOIMQSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37F2NO4/c1-18-24(14-27(37)38)28(20(3)26-17-36(16-25(18)26)15-21-9-7-10-22(34)13-21)29-19(2)23-11-8-12-39-31(23)30(35)32(29)40-33(4,5)6/h7,9-10,13H,8,11-12,14-17H2,1-6H3,(H,37,38)/p+1.
What are the key properties of 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?
2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 550.67 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-1-ium-6-yl]-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 163640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).