9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

C23H26FNO2 — CID 78432478

IUPAC9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(F)c2)C1
InChIInChI=1S/C23H26FNO2/c1-22(2)9-15-20(17(26)11-22)19(13-6-5-7-14(24)8-13)21-16(25-15)10-23(3,4)12-18(21)27/h5-8,19-20H,9-12H2,1-4H3
InChIKeyVGARJTJEKLXKAX-UHFFFAOYSA-N
MW367.46 g/mol
LogP5.01
Rot. Bonds1

About 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (PubChem CID 78432478) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
PubChem CID78432478
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Name9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(F)c2)C1
InChIInChI=1S/C23H26FNO2/c1-22(2)9-15-20(17(26)11-22)19(13-6-5-7-14(24)8-13)21-16(25-15)10-23(3,4)12-18(21)27/h5-8,19-20H,9-12H2,1-4H3
InChIKeyVGARJTJEKLXKAX-UHFFFAOYSA-N
XLogP5.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (CID 78432478) is 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(F)c2)C1.
What is the InChIKey of 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The InChIKey is VGARJTJEKLXKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-22(2)9-15-20(17(26)11-22)19(13-6-5-7-14(24)8-13)21-16(25-15)10-23(3,4)12-18(21)27/h5-8,19-20H,9-12H2,1-4H3.
What are the key properties of 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione has a molecular weight of 367.46 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is sourced from PubChem (CID 78432478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).