1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone

C24H28FNO4 — CID 67660448

IUPAC1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2CC(CO)CC(O)(c3ccccc3F)C2C1
InChIInChI=1S/C24H28FNO4/c1-30-22-9-5-2-6-17(22)11-23(28)26-13-18-10-16(15-27)12-24(29,20(18)14-26)19-7-3-4-8-21(19)25/h2-9,16,18,20,27,29H,10-15H2,1H3
InChIKeyCCQJYLZEMLVXJQ-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.74
Rot. Bonds5

About 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone

1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 67660448) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID67660448
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2CC(CO)CC(O)(c3ccccc3F)C2C1
InChIInChI=1S/C24H28FNO4/c1-30-22-9-5-2-6-17(22)11-23(28)26-13-18-10-16(15-27)12-24(29,20(18)14-26)19-7-3-4-8-21(19)25/h2-9,16,18,20,27,29H,10-15H2,1H3
InChIKeyCCQJYLZEMLVXJQ-UHFFFAOYSA-N
XLogP2.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 67660598
1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 86752422
1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 67714344
1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
CID 72872431
2-(2-methoxyphenyl)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 4739078
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
CID 70380773
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone (CID 67660448) is 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC2CC(CO)CC(O)(c3ccccc3F)C2C1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is CCQJYLZEMLVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-30-22-9-5-2-6-17(22)11-23(28)26-13-18-10-16(15-27)12-24(29,20(18)14-26)19-7-3-4-8-21(19)25/h2-9,16,18,20,27,29H,10-15H2,1H3.
What are the key properties of 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 413.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 67660448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).