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

C19H11F3N2O3 — CID 139479005

IUPAC8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccncc3)cc21
InChIInChI=1S/C19H11F3N2O3/c20-19(21,22)27-13-2-4-17-15(10-13)24-18(25)14-9-12(1-3-16(14)26-17)11-5-7-23-8-6-11/h1-10H,(H,24,25)
InChIKeyJBOXXVXBHZWJPW-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.01
Rot. Bonds2

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

8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479005) has the molecular formula C19H11F3N2O3 and a molecular weight of 372.30 g/mol. Its IUPAC name is 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479005
Molecular FormulaC19H11F3N2O3
Molecular Weight372.30 g/mol
Exact Mass372.07
IUPAC Name8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccncc3)cc21
InChIInChI=1S/C19H11F3N2O3/c20-19(21,22)27-13-2-4-17-15(10-13)24-18(25)14-9-12(1-3-16(14)26-17)11-5-7-23-8-6-11/h1-10H,(H,24,25)
InChIKeyJBOXXVXBHZWJPW-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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Related Compounds

2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
2-{[(4-Fluorophenyl)methyl]oxy}-N-3-pyridinyl-5-(trifluoromethyl)benzamide
CID 67106997
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072
8-(2,4-difluoroanilino)-5H-[1]benzoxepino[3,4-b]pyridin-11-one
CID 25257707
2-phenylmethoxy-N-pyridin-3-yl-5-(trifluoromethyl)benzamide
CID 155530738
8-Pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 164619701
4-methoxy-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72201727
US10183940, Example 14
CID 121339286
US11649218, Example NCGC00481504
CID 139467536
US11649218, Example NCGC00508838
CID 139478595

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479005) is 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccncc3)cc21.
What is the InChIKey of 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is JBOXXVXBHZWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3/c20-19(21,22)27-13-2-4-17-15(10-13)24-18(25)14-9-12(1-3-16(14)26-17)11-5-7-23-8-6-11/h1-10H,(H,24,25).
What are the key properties of 8-pyridin-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-pyridin-4-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-4-yl-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).