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

C19H11F3N2O3 — CID 139478578

IUPAC8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccnc3)cc21
InChIInChI=1S/C19H11F3N2O3/c20-19(21,22)27-13-4-6-17-15(9-13)24-18(25)14-8-11(3-5-16(14)26-17)12-2-1-7-23-10-12/h1-10H,(H,24,25)
InChIKeyGYHJNRVRDMRKDD-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.01
Rot. Bonds2

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

8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139478578) has the molecular formula C19H11F3N2O3 and a molecular weight of 372.30 g/mol. Its IUPAC name is 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139478578
Molecular FormulaC19H11F3N2O3
Molecular Weight372.30 g/mol
Exact Mass372.07
IUPAC Name8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccnc3)cc21
InChIInChI=1S/C19H11F3N2O3/c20-19(21,22)27-13-4-6-17-15(9-13)24-18(25)14-8-11(3-5-16(14)26-17)12-2-1-7-23-10-12/h1-10H,(H,24,25)
InChIKeyGYHJNRVRDMRKDD-UHFFFAOYSA-N
XLogP5.01
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139478578) is 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccnc3)cc21.
What is the InChIKey of 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GYHJNRVRDMRKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3/c20-19(21,22)27-13-4-6-17-15(9-13)24-18(25)14-8-11(3-5-16(14)26-17)12-2-1-7-23-10-12/h1-10H,(H,24,25).
What are the key properties of 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 372.30 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-3-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139478578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).