4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C21H16F2N2O2 — CID 134805573

IUPAC4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(-c3cc(F)cc(F)c3)nc2CN1Cc1ccccc1
InChIInChI=1S/C21H16F2N2O2/c22-16-8-15(9-17(23)10-16)18-6-7-20-19(24-18)12-25(21(26)13-27-20)11-14-4-2-1-3-5-14/h1-10H,11-13H2
InChIKeyWNRGESOAGYKARD-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.95
Rot. Bonds3

About 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134805573) has the molecular formula C21H16F2N2O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134805573
Molecular FormulaC21H16F2N2O2
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(-c3cc(F)cc(F)c3)nc2CN1Cc1ccccc1
InChIInChI=1S/C21H16F2N2O2/c22-16-8-15(9-17(23)10-16)18-6-7-20-19(24-18)12-25(21(26)13-27-20)11-14-4-2-1-3-5-14/h1-10H,11-13H2
InChIKeyWNRGESOAGYKARD-UHFFFAOYSA-N
XLogP3.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134805573) is 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is O=C1COc2ccc(-c3cc(F)cc(F)c3)nc2CN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is WNRGESOAGYKARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2/c22-16-8-15(9-17(23)10-16)18-6-7-20-19(24-18)12-25(21(26)13-27-20)11-14-4-2-1-3-5-14/h1-10H,11-13H2.
What are the key properties of 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 366.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-(3,5-difluorophenyl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134805573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).