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

C25H22FNO5 — CID 6663991

IUPAC(3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)c(F)c4)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C25H22FNO5/c1-3-27-24(31)14-6-5-13-15(21(14)25(27)32)10-16-22(19(29)8-11(2)23(16)30)20(13)12-4-7-18(28)17(26)9-12/h4-5,7-9,14-15,20-21,28H,3,6,10H2,1-2H3/t14-,15+,20-,21-/m0/s1
InChIKeyMMFNDEXFDKDIPZ-YQMDMEMYSA-N
MW435.45 g/mol
LogP2.98
Rot. Bonds2

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

(3aS,6R,11aS,11bR)-2-ethyl-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 6663991) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-ethyl-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 Name(3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663991
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name(3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)c(F)c4)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C25H22FNO5/c1-3-27-24(31)14-6-5-13-15(21(14)25(27)32)10-16-22(19(29)8-11(2)23(16)30)20(13)12-4-7-18(28)17(26)9-12/h4-5,7-9,14-15,20-21,28H,3,6,10H2,1-2H3/t14-,15+,20-,21-/m0/s1
InChIKeyMMFNDEXFDKDIPZ-YQMDMEMYSA-N
XLogP2.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-ethyl-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 (3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663991) is (3aS,6R,11aS,11bR)-2-ethyl-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 (3aS,6R,11aS,11bR)-2-ethyl-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 (3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccc(O)c(F)c4)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-ethyl-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 MMFNDEXFDKDIPZ-YQMDMEMYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-3-27-24(31)14-6-5-13-15(21(14)25(27)32)10-16-22(19(29)8-11(2)23(16)30)20(13)12-4-7-18(28)17(26)9-12/h4-5,7-9,14-15,20-21,28H,3,6,10H2,1-2H3/t14-,15+,20-,21-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-ethyl-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 435.45 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-ethyl-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 6663991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).