3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

C24H26FNO3 — CID 11176908

IUPAC3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O
InChIInChI=1S/C24H26FNO3/c1-24(2,23(27)28)15-26-11-9-16(10-12-26)22-19-8-7-18(25)13-17(19)14-29-21-6-4-3-5-20(21)22/h3-8,13H,9-12,14-15H2,1-2H3,(H,27,28)
InChIKeyOMHNNPPNYKUGBF-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.73
Rot. Bonds3

About 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 11176908) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID11176908
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O
InChIInChI=1S/C24H26FNO3/c1-24(2,23(27)28)15-26-11-9-16(10-12-26)22-19-8-7-18(25)13-17(19)14-29-21-6-4-3-5-20(21)22/h3-8,13H,9-12,14-15H2,1-2H3,(H,27,28)
InChIKeyOMHNNPPNYKUGBF-UHFFFAOYSA-N
XLogP4.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid (CID 11176908) is 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OMHNNPPNYKUGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-24(2,23(27)28)15-26-11-9-16(10-12-26)22-19-8-7-18(25)13-17(19)14-29-21-6-4-3-5-20(21)22/h3-8,13H,9-12,14-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 395.47 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11176908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).