1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one

C20H24F3N3O4 — CID 3486363

IUPAC1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
SMILESCc1cc(CN2CCCN(C(=O)C(C)Oc3ccc(OC(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C20H24F3N3O4/c1-14-12-16(24-30-14)13-25-8-3-9-26(11-10-25)19(27)15(2)28-17-4-6-18(7-5-17)29-20(21,22)23/h4-7,12,15H,3,8-11,13H2,1-2H3
InChIKeyWETZRYVKOVKHMP-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one

1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one (PubChem CID 3486363) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one.

Molecular Properties

Compound Name1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
PubChem CID3486363
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
SMILESCc1cc(CN2CCCN(C(=O)C(C)Oc3ccc(OC(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C20H24F3N3O4/c1-14-12-16(24-30-14)13-25-8-3-9-26(11-10-25)19(27)15(2)28-17-4-6-18(7-5-17)29-20(21,22)23/h4-7,12,15H,3,8-11,13H2,1-2H3
InChIKeyWETZRYVKOVKHMP-UHFFFAOYSA-N
XLogP3.38
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?
The IUPAC name of 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one (CID 3486363) is 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one.
What is the SMILES notation for 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?
The canonical SMILES for 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one is Cc1cc(CN2CCCN(C(=O)C(C)Oc3ccc(OC(F)(F)F)cc3)CC2)no1.
What is the InChIKey of 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?
The InChIKey is WETZRYVKOVKHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-14-12-16(24-30-14)13-25-8-3-9-26(11-10-25)19(27)15(2)28-17-4-6-18(7-5-17)29-20(21,22)23/h4-7,12,15H,3,8-11,13H2,1-2H3.
What are the key properties of 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one?
1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one has a molecular weight of 427.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one is sourced from PubChem (CID 3486363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).