4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one

C22H17F3N2O3 — CID 71183341

IUPAC4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ncc2OCCN1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-17-8-6-16(7-9-17)19-12-18-20(13-26-19)29-11-10-27(21(18)28)14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2
InChIKeyXJZLPEYDVPIKOW-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.68
Rot. Bonds4

About 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one

4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 71183341) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID71183341
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ncc2OCCN1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O3/c23-22(24,25)30-17-8-6-16(7-9-17)19-12-18-20(13-26-19)29-11-10-27(21(18)28)14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2
InChIKeyXJZLPEYDVPIKOW-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 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one (CID 71183341) is 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ncc2OCCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is XJZLPEYDVPIKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-22(24,25)30-17-8-6-16(7-9-17)19-12-18-20(13-26-19)29-11-10-27(21(18)28)14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2.
What are the key properties of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one?
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-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 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71183341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).