8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C20H14F3N3O4 — CID 139467365

IUPAC8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(C4COC4)c3)cc21
InChIInChI=1S/C20H14F3N3O4/c21-20(22,23)30-14-2-4-18-16(6-14)25-19(27)15-5-11(1-3-17(15)29-18)12-7-24-26(8-12)13-9-28-10-13/h1-8,13H,9-10H2,(H,25,27)
InChIKeyWUDIJJCBLDDHBD-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.38
Rot. Bonds3

About 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139467365) has the molecular formula C20H14F3N3O4 and a molecular weight of 417.34 g/mol. Its IUPAC name is 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139467365
Molecular FormulaC20H14F3N3O4
Molecular Weight417.34 g/mol
Exact Mass417.09
IUPAC Name8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(C4COC4)c3)cc21
InChIInChI=1S/C20H14F3N3O4/c21-20(22,23)30-14-2-4-18-16(6-14)25-19(27)15-5-11(1-3-17(15)29-18)12-7-24-26(8-12)13-9-28-10-13/h1-8,13H,9-10H2,(H,25,27)
InChIKeyWUDIJJCBLDDHBD-UHFFFAOYSA-N
XLogP4.38
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139467365) is 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(C4COC4)c3)cc21.
What is the InChIKey of 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is WUDIJJCBLDDHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4/c21-20(22,23)30-14-2-4-18-16(6-14)25-19(27)15-5-11(1-3-17(15)29-18)12-7-24-26(8-12)13-9-28-10-13/h1-8,13H,9-10H2,(H,25,27).
What are the key properties of 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 417.34 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(oxetan-3-yl)pyrazol-4-yl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139467365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).