7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one

C18H17F2NO3 — CID 71448016

IUPAC7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one
SMILESCOCCN1C(=O)COCc2cc(-c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C18H17F2NO3/c1-23-5-4-21-17-3-2-12(6-14(17)10-24-11-18(21)22)13-7-15(19)9-16(20)8-13/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyMLFSCXFXZXUDMU-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.14
Rot. Bonds4

About 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one

7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 71448016) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one
PubChem CID71448016
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one
SMILESCOCCN1C(=O)COCc2cc(-c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C18H17F2NO3/c1-23-5-4-21-17-3-2-12(6-14(17)10-24-11-18(21)22)13-7-15(19)9-16(20)8-13/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeyMLFSCXFXZXUDMU-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one (CID 71448016) is 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one is COCCN1C(=O)COCc2cc(-c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is MLFSCXFXZXUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-23-5-4-21-17-3-2-12(6-14(17)10-24-11-18(21)22)13-7-15(19)9-16(20)8-13/h2-3,6-9H,4-5,10-11H2,1H3.
What are the key properties of 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one?
7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 333.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-1-(2-methoxyethyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).