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

C30H24FNO5 — CID 4157234

IUPAC2-benzyl-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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(Cc4ccccc4)C(=O)C3C1C2
InChIInChI=1S/C30H24FNO5/c1-15-11-24(34)21-13-20-18(25(27(21)28(15)35)17-7-10-23(33)22(31)12-17)8-9-19-26(20)30(37)32(29(19)36)14-16-5-3-2-4-6-16/h2-8,10-12,19-20,25-26,33H,9,13-14H2,1H3
InChIKeyCPJYWOVVSIKCGV-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.16
Rot. Bonds3

About 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

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 (PubChem CID 4157234) has the molecular formula C30H24FNO5 and a molecular weight of 497.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-benzyl-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4157234
Molecular FormulaC30H24FNO5
Molecular Weight497.52 g/mol
Exact Mass497.16
IUPAC Name2-benzyl-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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(Cc4ccccc4)C(=O)C3C1C2
InChIInChI=1S/C30H24FNO5/c1-15-11-24(34)21-13-20-18(25(27(21)28(15)35)17-7-10-23(33)22(31)12-17)8-9-19-26(20)30(37)32(29(19)36)14-16-5-3-2-4-6-16/h2-8,10-12,19-20,25-26,33H,9,13-14H2,1H3
InChIKeyCPJYWOVVSIKCGV-UHFFFAOYSA-N
XLogP4.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.16
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'}

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Related Compounds

(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665514
6-(3-fluoro-4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5068945
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-(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
(3aS,6R,11aS,11bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665817
2-benzyl-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4229405
(3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664639
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663613
2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4649893
2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5046011
(3aS,6R,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665598
4-[(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6665959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C2=C(C1=O)C(c1ccc(O)c(F)c1)C1=CCC3C(=O)N(Cc4ccccc4)C(=O)C3C1C2.
What is the InChIKey of 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?
The InChIKey is CPJYWOVVSIKCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO5/c1-15-11-24(34)21-13-20-18(25(27(21)28(15)35)17-7-10-23(33)22(31)12-17)8-9-19-26(20)30(37)32(29(19)36)14-16-5-3-2-4-6-16/h2-8,10-12,19-20,25-26,33H,9,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 497.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4157234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).