2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile

C24H25FN2O2 — CID 22117829

IUPAC2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C24H25FN2O2/c1-23(2)8-16-21(18(28)10-23)20(13-5-6-15(25)14(7-13)12-26)22-17(27-16)9-24(3,4)11-19(22)29/h5-7,20-21H,8-11H2,1-4H3
InChIKeyLHLPGMWIARCORY-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.88
Rot. Bonds1

About 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile

2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile (PubChem CID 22117829) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile
PubChem CID22117829
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C24H25FN2O2/c1-23(2)8-16-21(18(28)10-23)20(13-5-6-15(25)14(7-13)12-26)22-17(27-16)9-24(3,4)11-19(22)29/h5-7,20-21H,8-11H2,1-4H3
InChIKeyLHLPGMWIARCORY-UHFFFAOYSA-N
XLogP4.88
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile (CID 22117829) is 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile is CC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile?
The InChIKey is LHLPGMWIARCORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-23(2)8-16-21(18(28)10-23)20(13-5-6-15(25)14(7-13)12-26)22-17(27-16)9-24(3,4)11-19(22)29/h5-7,20-21H,8-11H2,1-4H3.
What are the key properties of 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile?
2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile has a molecular weight of 392.47 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)benzonitrile is sourced from PubChem (CID 22117829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).