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

C26H24FNO5 — CID 6663992

IUPAC(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCCN1C(=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/C26H24FNO5/c1-3-8-28-25(32)15-6-5-14-16(22(15)26(28)33)11-17-23(20(30)9-12(2)24(17)31)21(14)13-4-7-19(29)18(27)10-13/h4-5,7,9-10,15-16,21-22,29H,3,6,8,11H2,1-2H3/t15-,16+,21-,22-/m0/s1
InChIKeyPEUXVSHMBWVVNB-KFVVBQDRSA-N
MW449.48 g/mol
LogP3.37
Rot. Bonds3

About (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-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)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663992) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-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)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663992
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCCN1C(=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/C26H24FNO5/c1-3-8-28-25(32)15-6-5-14-16(22(15)26(28)33)11-17-23(20(30)9-12(2)24(17)31)21(14)13-4-7-19(29)18(27)10-13/h4-5,7,9-10,15-16,21-22,29H,3,6,8,11H2,1-2H3/t15-,16+,21-,22-/m0/s1
InChIKeyPEUXVSHMBWVVNB-KFVVBQDRSA-N
XLogP3.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.37
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)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-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)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663992) is (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-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)-9-methyl-2-propyl-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)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCCN1C(=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)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is PEUXVSHMBWVVNB-KFVVBQDRSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-3-8-28-25(32)15-6-5-14-16(22(15)26(28)33)11-17-23(20(30)9-12(2)24(17)31)21(14)13-4-7-19(29)18(27)10-13/h4-5,7,9-10,15-16,21-22,29H,3,6,8,11H2,1-2H3/t15-,16+,21-,22-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-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)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 449.48 g/mol, XLogP of 3.37, 3 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)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).