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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Related Compounds

2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
2,2,2-trifluoro-1-[4-[7-(1H-indazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59605139
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-(1H-indazol-6-yloxy)benzamide
CID 71579966
8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 164612314
8-(1H-indazol-5-yl)-4-[(3-methoxyphenyl)methyl]-2,2-dimethyl-3H-1,4-benzoxazepin-5-one
CID 164615740
US11649218, Example NCGC00387298
CID 139467365
US11649218, Example NCGC00387293
CID 139468071
US11649218, Example NCGC00387295
CID 139478583
US11649218, Example NCGC00411874
CID 139479002
US11649218, Example NCGC00387294
CID 139479208
US11649218, Example NCGC00387297
CID 139479265
(2R)-9-(1H-indazol-5-yl)-2-
CID 121278082

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).