7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one

C22H24F3NO4 — CID 69080890

IUPAC7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4/c1-28-18-7-5-8-19(29-2)21(18)17-6-3-4-9-20(27)26(17)14-15-10-12-16(13-11-15)30-22(23,24)25/h5,7-8,10-13,17H,3-4,6,9,14H2,1-2H3
InChIKeyDEODPADYZFXAGB-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.25
Rot. Bonds6

About 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one

7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one (PubChem CID 69080890) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
PubChem CID69080890
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4/c1-28-18-7-5-8-19(29-2)21(18)17-6-3-4-9-20(27)26(17)14-15-10-12-16(13-11-15)30-22(23,24)25/h5,7-8,10-13,17H,3-4,6,9,14H2,1-2H3
InChIKeyDEODPADYZFXAGB-UHFFFAOYSA-N
XLogP5.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one (CID 69080890) is 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
The InChIKey is DEODPADYZFXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-28-18-7-5-8-19(29-2)21(18)17-6-3-4-9-20(27)26(17)14-15-10-12-16(13-11-15)30-22(23,24)25/h5,7-8,10-13,17H,3-4,6,9,14H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one has a molecular weight of 423.43 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 69080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).