7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C20H15F3N2O2S — CID 134807446

IUPAC7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(-c3ccsc3)nc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-3-1-13(2-4-15)9-25-10-17-18(27-11-19(25)26)6-5-16(24-17)14-7-8-28-12-14/h1-8,12H,9-11H2
InChIKeyUZEPOFDAPAFLEF-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.75
Rot. Bonds3

About 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134807446) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134807446
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C1COc2ccc(-c3ccsc3)nc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)15-3-1-13(2-4-15)9-25-10-17-18(27-11-19(25)26)6-5-16(24-17)14-7-8-28-12-14/h1-8,12H,9-11H2
InChIKeyUZEPOFDAPAFLEF-UHFFFAOYSA-N
XLogP4.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134807446) is 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is O=C1COc2ccc(-c3ccsc3)nc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is UZEPOFDAPAFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)15-3-1-13(2-4-15)9-25-10-17-18(27-11-19(25)26)6-5-16(24-17)14-7-8-28-12-14/h1-8,12H,9-11H2.
What are the key properties of 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 404.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiophen-3-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134807446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).