8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C22H17F3N2O3 — CID 164625558

IUPAC8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-18-3-1-2-15(12-18)14-27-10-11-29-20-13-17(4-5-19(20)21(27)28)16-6-8-26-9-7-16/h1-9,12-13H,10-11,14H2
InChIKeyDWOOHUUSMWIMQY-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.68
Rot. Bonds4

About 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164625558) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID164625558
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-18-3-1-2-15(12-18)14-27-10-11-29-20-13-17(4-5-19(20)21(27)28)16-6-8-26-9-7-16/h1-9,12-13H,10-11,14H2
InChIKeyDWOOHUUSMWIMQY-UHFFFAOYSA-N
XLogP4.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164625558) is 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is DWOOHUUSMWIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)30-18-3-1-2-15(12-18)14-27-10-11-29-20-13-17(4-5-19(20)21(27)28)16-6-8-26-9-7-16/h1-9,12-13H,10-11,14H2.
What are the key properties of 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 414.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-4-yl-4-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164625558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).