3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C22H24FN3O3 — CID 11675644

IUPAC3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccc(F)cc32)CC1)C(=O)O
InChIInChI=1S/C22H24FN3O3/c1-22(2,21(27)28)14-25-9-11-26(12-10-25)20-16-13-15(23)7-8-18(16)29-19-6-4-3-5-17(19)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyWLOWTOCICPQUPM-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.74
Rot. Bonds3

About 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 11675644) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID11675644
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccc(F)cc32)CC1)C(=O)O
InChIInChI=1S/C22H24FN3O3/c1-22(2,21(27)28)14-25-9-11-26(12-10-25)20-16-13-15(23)7-8-18(16)29-19-6-4-3-5-17(19)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyWLOWTOCICPQUPM-UHFFFAOYSA-N
XLogP3.74
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 11675644) is 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccc(F)cc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is WLOWTOCICPQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-22(2,21(27)28)14-25-9-11-26(12-10-25)20-16-13-15(23)7-8-18(16)29-19-6-4-3-5-17(19)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11675644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).