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

C18H17F2NO2 — CID 71448231

IUPAC7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCN1C(=O)COCc2cc(-c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C18H17F2NO2/c1-2-5-21-17-4-3-12(6-14(17)10-23-11-18(21)22)13-7-15(19)9-16(20)8-13/h3-4,6-9H,2,5,10-11H2,1H3
InChIKeyNTGUCZYBJJKDQW-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.90
Rot. Bonds3

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

7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one (PubChem CID 71448231) has the molecular formula C18H17F2NO2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one
PubChem CID71448231
Molecular FormulaC18H17F2NO2
Molecular Weight317.34 g/mol
Exact Mass317.12
IUPAC Name7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCN1C(=O)COCc2cc(-c3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C18H17F2NO2/c1-2-5-21-17-4-3-12(6-14(17)10-23-11-18(21)22)13-7-15(19)9-16(20)8-13/h3-4,6-9H,2,5,10-11H2,1H3
InChIKeyNTGUCZYBJJKDQW-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one (CID 71448231) is 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one is CCCN1C(=O)COCc2cc(-c3cc(F)cc(F)c3)ccc21.
What is the InChIKey of 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one?
The InChIKey is NTGUCZYBJJKDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO2/c1-2-5-21-17-4-3-12(6-14(17)10-23-11-18(21)22)13-7-15(19)9-16(20)8-13/h3-4,6-9H,2,5,10-11H2,1H3.
What are the key properties of 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one?
7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one has a molecular weight of 317.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-1-propyl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).