4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one

C19H18F3NO3 — CID 176712194

IUPAC4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one
SMILESO=C1COC(c2ccc(OC(F)(F)F)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)26-16-8-6-15(7-9-16)17-10-11-23(18(24)13-25-17)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyHLYOXBVFRHIQCQ-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.08
Rot. Bonds4

About 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one

4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one (PubChem CID 176712194) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one
PubChem CID176712194
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one
SMILESO=C1COC(c2ccc(OC(F)(F)F)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)26-16-8-6-15(7-9-16)17-10-11-23(18(24)13-25-17)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyHLYOXBVFRHIQCQ-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one (CID 176712194) is 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one is O=C1COC(c2ccc(OC(F)(F)F)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one?
The InChIKey is HLYOXBVFRHIQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c20-19(21,22)26-16-8-6-15(7-9-16)17-10-11-23(18(24)13-25-17)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one?
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one has a molecular weight of 365.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-[4-(trifluoromethoxy)phenyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 176712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).