6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C17H16F3N3O4 — CID 134809570

IUPAC6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOCCN1CCOc2nc(-c3cccc(OC(F)(F)F)c3)ncc2C1=O
InChIInChI=1S/C17H16F3N3O4/c1-25-7-5-23-6-8-26-15-13(16(23)24)10-21-14(22-15)11-3-2-4-12(9-11)27-17(18,19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyGHKCLZNLKLOTGX-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.52
Rot. Bonds5

About 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134809570) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134809570
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOCCN1CCOc2nc(-c3cccc(OC(F)(F)F)c3)ncc2C1=O
InChIInChI=1S/C17H16F3N3O4/c1-25-7-5-23-6-8-26-15-13(16(23)24)10-21-14(22-15)11-3-2-4-12(9-11)27-17(18,19)20/h2-4,9-10H,5-8H2,1H3
InChIKeyGHKCLZNLKLOTGX-UHFFFAOYSA-N
XLogP2.52
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134809570) is 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COCCN1CCOc2nc(-c3cccc(OC(F)(F)F)c3)ncc2C1=O.
What is the InChIKey of 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is GHKCLZNLKLOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-25-7-5-23-6-8-26-15-13(16(23)24)10-21-14(22-15)11-3-2-4-12(9-11)27-17(18,19)20/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 383.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134809570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).