4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C18H17F3N2O4 — CID 134807691

IUPAC4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOCCN1Cc2nc(-c3cccc(OC(F)(F)F)c3)ccc2OCC1=O
InChIInChI=1S/C18H17F3N2O4/c1-25-8-7-23-10-15-16(26-11-17(23)24)6-5-14(22-15)12-3-2-4-13(9-12)27-18(19,20)21/h2-6,9H,7-8,10-11H2,1H3
InChIKeyGLFQNEUQDJCPEJ-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.01
Rot. Bonds5

About 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134807691) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134807691
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCOCCN1Cc2nc(-c3cccc(OC(F)(F)F)c3)ccc2OCC1=O
InChIInChI=1S/C18H17F3N2O4/c1-25-8-7-23-10-15-16(26-11-17(23)24)6-5-14(22-15)12-3-2-4-13(9-12)27-18(19,20)21/h2-6,9H,7-8,10-11H2,1H3
InChIKeyGLFQNEUQDJCPEJ-UHFFFAOYSA-N
XLogP3.01
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134807691) is 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is COCCN1Cc2nc(-c3cccc(OC(F)(F)F)c3)ccc2OCC1=O.
What is the InChIKey of 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is GLFQNEUQDJCPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-25-8-7-23-10-15-16(26-11-17(23)24)6-5-14(22-15)12-3-2-4-13(9-12)27-18(19,20)21/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 382.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-7-[3-(trifluoromethoxy)phenyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134807691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).