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

C21H12F3N3O3 — CID 139479178

IUPAC8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C21H12F3N3O3/c22-21(23,24)30-14-3-6-19-17(9-14)26-20(28)15-8-12(2-5-18(15)29-19)11-1-4-16-13(7-11)10-25-27-16/h1-10H,(H,25,27)(H,26,28)
InChIKeyAPVUXQWBLJPBDC-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.49
Rot. Bonds2

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

8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479178) has the molecular formula C21H12F3N3O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479178
Molecular FormulaC21H12F3N3O3
Molecular Weight411.34 g/mol
Exact Mass411.08
IUPAC Name8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc4[nH]ncc4c3)cc21
InChIInChI=1S/C21H12F3N3O3/c22-21(23,24)30-14-3-6-19-17(9-14)26-20(28)15-8-12(2-5-18(15)29-19)11-1-4-16-13(7-11)10-25-27-16/h1-10H,(H,25,27)(H,26,28)
InChIKeyAPVUXQWBLJPBDC-UHFFFAOYSA-N
XLogP5.49
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479178) is 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc4[nH]ncc4c3)cc21.
What is the InChIKey of 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is APVUXQWBLJPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3/c22-21(23,24)30-14-3-6-19-17(9-14)26-20(28)15-8-12(2-5-18(15)29-19)11-1-4-16-13(7-11)10-25-27-16/h1-10H,(H,25,27)(H,26,28).
What are the key properties of 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 411.34 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).