6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C23H18FNO5 — CID 4243915

IUPAC6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)NC(=O)C43)C2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C23H18FNO5/c1-9-6-17(27)20-14(21(9)28)8-13-11(3-4-12-19(13)23(30)25-22(12)29)18(20)10-2-5-16(26)15(24)7-10/h2-3,5-7,12-13,18-19,26H,4,8H2,1H3,(H,25,29,30)
InChIKeySNXIYUJUDYSPJB-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.25
Rot. Bonds1

About 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4243915) has the molecular formula C23H18FNO5 and a molecular weight of 407.40 g/mol. Its IUPAC name is 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4243915
Molecular FormulaC23H18FNO5
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)NC(=O)C43)C2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C23H18FNO5/c1-9-6-17(27)20-14(21(9)28)8-13-11(3-4-12-19(13)23(30)25-22(12)29)18(20)10-2-5-16(26)15(24)7-10/h2-3,5-7,12-13,18-19,26H,4,8H2,1H3,(H,25,29,30)
InChIKeySNXIYUJUDYSPJB-UHFFFAOYSA-N
XLogP2.25
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-(4-hydroxy-3-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5140103
(3aS,6R,11aS,11bR)-6-(3-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663940
6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5081450
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663598
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664662
6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670337
9-bromo-6-(3-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5147541
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665080
2-benzyl-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4157234
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665524
6-(2-chloro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278159
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663826

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-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)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4243915) is 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-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)-9-methyl-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)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)NC(=O)C43)C2c2ccc(O)c(F)c2)C1=O.
What is the InChIKey of 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is SNXIYUJUDYSPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5/c1-9-6-17(27)20-14(21(9)28)8-13-11(3-4-12-19(13)23(30)25-22(12)29)18(20)10-2-5-16(26)15(24)7-10/h2-3,5-7,12-13,18-19,26H,4,8H2,1H3,(H,25,29,30).
What are the key properties of 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 407.40 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4243915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).