(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate

C23H28FNO3 — CID 129205878

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3C=CC=CC=C3)cc2F)CC(C)(C)N1O
InChIInChI=1S/C23H28FNO3/c1-22(2)14-18(15-23(3,4)25(22)27)28-21(26)19-12-11-17(13-20(19)24)16-9-7-5-6-8-10-16/h5-13,16,18,27H,14-15H2,1-4H3
InChIKeyWQVWYQWWBLTJBW-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.16
Rot. Bonds3

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate (PubChem CID 129205878) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate
PubChem CID129205878
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3C=CC=CC=C3)cc2F)CC(C)(C)N1O
InChIInChI=1S/C23H28FNO3/c1-22(2)14-18(15-23(3,4)25(22)27)28-21(26)19-12-11-17(13-20(19)24)16-9-7-5-6-8-10-16/h5-13,16,18,27H,14-15H2,1-4H3
InChIKeyWQVWYQWWBLTJBW-UHFFFAOYSA-N
XLogP5.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate (CID 129205878) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate is CC1(C)CC(OC(=O)c2ccc(C3C=CC=CC=C3)cc2F)CC(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate?
The InChIKey is WQVWYQWWBLTJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-22(2)14-18(15-23(3,4)25(22)27)28-21(26)19-12-11-17(13-20(19)24)16-9-7-5-6-8-10-16/h5-13,16,18,27H,14-15H2,1-4H3.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate has a molecular weight of 385.48 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2-fluorobenzoate is sourced from PubChem (CID 129205878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).