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

C36H43F3N2O7 — CID 159103196

IUPAC7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1.COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4.C14H19NO3/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;1-17-11-7-5-8-12(18-2)14(11)10-6-3-4-9-13(16)15-10/h5,7-8,10-13,17H,3-4,6,9,14H2,1-2H3;5,7-8,10H,3-4,6,9H2,1-2H3,(H,15,16)
InChIKeyKDNUVGKDDDMEDE-UHFFFAOYSA-N
MW672.74 g/mol
LogP7.68
Rot. Bonds9

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

7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one (PubChem CID 159103196) has the molecular formula C36H43F3N2O7 and a molecular weight of 672.74 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
PubChem CID159103196
Molecular FormulaC36H43F3N2O7
Molecular Weight672.74 g/mol
Exact Mass672.30
IUPAC Name7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one
SMILESCOc1cccc(OC)c1C1CCCCC(=O)N1.COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4.C14H19NO3/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;1-17-11-7-5-8-12(18-2)14(11)10-6-3-4-9-13(16)15-10/h5,7-8,10-13,17H,3-4,6,9,14H2,1-2H3;5,7-8,10H,3-4,6,9H2,1-2H3,(H,15,16)
InChIKeyKDNUVGKDDDMEDE-UHFFFAOYSA-N
XLogP7.68
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
The IUPAC name of 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one (CID 159103196) is 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one is COc1cccc(OC)c1C1CCCCC(=O)N1.COc1cccc(OC)c1C1CCCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
The InChIKey is KDNUVGKDDDMEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4.C14H19NO3/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;1-17-11-7-5-8-12(18-2)14(11)10-6-3-4-9-13(16)15-10/h5,7-8,10-13,17H,3-4,6,9,14H2,1-2H3;5,7-8,10H,3-4,6,9H2,1-2H3,(H,15,16).
What are the key properties of 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one?
7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one has a molecular weight of 672.74 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)azepan-2-one;7-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-2-one is sourced from PubChem (CID 159103196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).