6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C24H20FNO5 — CID 5104135

IUPAC6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(C)C(=O)C3C1C2
InChIInChI=1S/C24H20FNO5/c1-10-7-18(28)15-9-14-12(4-5-13-20(14)24(31)26(2)23(13)30)19(21(15)22(10)29)11-3-6-17(27)16(25)8-11/h3-4,6-8,13-14,19-20,27H,5,9H2,1-2H3
InChIKeyOIBMSYXTPSOFBY-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.59
Rot. Bonds1

About 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5104135) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5104135
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(C)C(=O)C3C1C2
InChIInChI=1S/C24H20FNO5/c1-10-7-18(28)15-9-14-12(4-5-13-20(14)24(31)26(2)23(13)30)19(21(15)22(10)29)11-3-6-17(27)16(25)8-11/h3-4,6-8,13-14,19-20,27H,5,9H2,1-2H3
InChIKeyOIBMSYXTPSOFBY-UHFFFAOYSA-N
XLogP2.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

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US9115083, KAnh-2
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3-(4-Hydroxyphenyl)-1,3-dimethylpyrrolidine-2,5-dione
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3-[6-(3-Fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 3263990
2,8-Diethyl-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3270531

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5104135) is 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(C)C(=O)C3C1C2.
What is the InChIKey of 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is OIBMSYXTPSOFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-10-7-18(28)15-9-14-12(4-5-13-20(14)24(31)26(2)23(13)30)19(21(15)22(10)29)11-3-6-17(27)16(25)8-11/h3-4,6-8,13-14,19-20,27H,5,9H2,1-2H3.
What are the key properties of 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 421.42 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5104135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).