(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C24H20FNO5 — CID 6663990

IUPAC(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C24H20FNO5/c1-10-7-18(28)21-15(22(10)29)9-14-12(19(21)11-3-6-17(27)16(25)8-11)4-5-13-20(14)24(31)26(2)23(13)30/h3-4,6-8,13-14,19-20,27H,5,9H2,1-2H3/t13-,14+,19-,20-/m0/s1
InChIKeyCCHNTRFODCLUDA-ILWKUFEGSA-N
MW421.42 g/mol
LogP2.59
Rot. Bonds1

About (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663990) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663990
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c(F)c2)C1=O
InChIInChI=1S/C24H20FNO5/c1-10-7-18(28)21-15(22(10)29)9-14-12(19(21)11-3-6-17(27)16(25)8-11)4-5-13-20(14)24(31)26(2)23(13)30/h3-4,6-8,13-14,19-20,27H,5,9H2,1-2H3/t13-,14+,19-,20-/m0/s1
InChIKeyCCHNTRFODCLUDA-ILWKUFEGSA-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 (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663990) is (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]43)[C@@H]2c2ccc(O)c(F)c2)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is CCHNTRFODCLUDA-ILWKUFEGSA-N. The full InChI is InChI=1S/C24H20FNO5/c1-10-7-18(28)21-15(22(10)29)9-14-12(19(21)11-3-6-17(27)16(25)8-11)4-5-13-20(14)24(31)26(2)23(13)30/h3-4,6-8,13-14,19-20,27H,5,9H2,1-2H3/t13-,14+,19-,20-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-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 (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).