(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone

C20H20F3NO4 — CID 75411585

IUPAC(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
SMILESCOc1cccc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C20H20F3NO4/c1-26-17-4-2-3-14(11-17)19(25)24-9-10-27-13-18(12-24)28-16-7-5-15(6-8-16)20(21,22)23/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1
InChIKeyZWRLRRMPXXFSSN-GOSISDBHSA-N
MW395.38 g/mol
LogP3.63
Rot. Bonds4

About (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone

(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone (PubChem CID 75411585) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
PubChem CID75411585
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
SMILESCOc1cccc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C20H20F3NO4/c1-26-17-4-2-3-14(11-17)19(25)24-9-10-27-13-18(12-24)28-16-7-5-15(6-8-16)20(21,22)23/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1
InChIKeyZWRLRRMPXXFSSN-GOSISDBHSA-N
XLogP3.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

(6-methoxy-1,4-oxazepan-4-yl)-(3-methoxyphenyl)methanone
CID 162818233
cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
CID 75536872
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 75536905
[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-(1,2-oxazol-5-yl)methanone
CID 75411635
(5-methyl-1,2-oxazol-3-yl)-(6-phenoxy-1,4-oxazepan-4-yl)methanone
CID 162795641
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75367643
1-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 75411631

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone (CID 75411585) is (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone is COc1cccc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The InChIKey is ZWRLRRMPXXFSSN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-26-17-4-2-3-14(11-17)19(25)24-9-10-27-13-18(12-24)28-16-7-5-15(6-8-16)20(21,22)23/h2-8,11,18H,9-10,12-13H2,1H3/t18-/m1/s1.
What are the key properties of (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone has a molecular weight of 395.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 75411585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).