1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one

C19H18F3NO2 — CID 71448119

IUPAC1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one
SMILESCC(C)N1C(=O)COCc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C19H18F3NO2/c1-12(2)23-17-7-6-14(8-15(17)10-25-11-18(23)24)13-4-3-5-16(9-13)19(20,21)22/h3-9,12H,10-11H2,1-2H3
InChIKeyJCLDJTWUQVKUOR-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.64
Rot. Bonds2

About 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one

1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 71448119) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one
PubChem CID71448119
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one
SMILESCC(C)N1C(=O)COCc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C19H18F3NO2/c1-12(2)23-17-7-6-14(8-15(17)10-25-11-18(23)24)13-4-3-5-16(9-13)19(20,21)22/h3-9,12H,10-11H2,1-2H3
InChIKeyJCLDJTWUQVKUOR-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one (CID 71448119) is 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one is CC(C)N1C(=O)COCc2cc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is JCLDJTWUQVKUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-12(2)23-17-7-6-14(8-15(17)10-25-11-18(23)24)13-4-3-5-16(9-13)19(20,21)22/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 349.35 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-7-[3-(trifluoromethyl)phenyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).