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

C30H32FNO4 — CID 67660598

IUPAC1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1OCc1ccccc1)N1CC2CC(CO)CC(O)(c3ccccc3F)C2C1
InChIInChI=1S/C30H32FNO4/c31-27-12-6-5-11-25(27)30(35)16-22(19-33)14-24-17-32(18-26(24)30)29(34)15-23-10-4-7-13-28(23)36-20-21-8-2-1-3-9-21/h1-13,22,24,26,33,35H,14-20H2
InChIKeyXNXJAFSTZXIYDQ-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.31
Rot. Bonds7

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

1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone (PubChem CID 67660598) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethanone
PubChem CID67660598
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Name1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1OCc1ccccc1)N1CC2CC(CO)CC(O)(c3ccccc3F)C2C1
InChIInChI=1S/C30H32FNO4/c31-27-12-6-5-11-25(27)30(35)16-22(19-33)14-24-17-32(18-26(24)30)29(34)15-23-10-4-7-13-28(23)36-20-21-8-2-1-3-9-21/h1-13,22,24,26,33,35H,14-20H2
InChIKeyXNXJAFSTZXIYDQ-UHFFFAOYSA-N
XLogP4.31
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.31
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-phenylmethoxyphenyl)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-methoxyphenyl)ethanone
CID 67660448
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
(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146039073
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 138381944
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
1-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 157011084
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
2-(2-phenylmethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 18456201
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-(4-cyclohexylpiperazin-1-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 18456376
2-methyl-1-[2-(2-phenylmethoxyphenyl)acetyl]azetidine-2-carboxylic acid
CID 70557001
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
CID 72872431

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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethanone (CID 67660598) is 1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)ethanone is O=C(Cc1ccccc1OCc1ccccc1)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-phenylmethoxyphenyl)ethanone?
The InChIKey is XNXJAFSTZXIYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c31-27-12-6-5-11-25(27)30(35)16-22(19-33)14-24-17-32(18-26(24)30)29(34)15-23-10-4-7-13-28(23)36-20-21-8-2-1-3-9-21/h1-13,22,24,26,33,35H,14-20H2.
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-phenylmethoxyphenyl)ethanone?
1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone has a molecular weight of 489.59 g/mol, XLogP of 4.31, 7 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-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 67660598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).