4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C21H21F3N4O3 — CID 134808611

IUPAC4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C(CN1Cc2nc(Nc3ccc(C(F)(F)F)cc3)ccc2OCC1=O)N1CCCC1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)14-3-5-15(6-4-14)25-18-8-7-17-16(26-18)11-28(20(30)13-31-17)12-19(29)27-9-1-2-10-27/h3-8H,1-2,9-13H2,(H,25,26)
InChIKeyLYHXSDPVKYCILH-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.19
Rot. Bonds4

About 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134808611) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134808611
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESO=C(CN1Cc2nc(Nc3ccc(C(F)(F)F)cc3)ccc2OCC1=O)N1CCCC1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)14-3-5-15(6-4-14)25-18-8-7-17-16(26-18)11-28(20(30)13-31-17)12-19(29)27-9-1-2-10-27/h3-8H,1-2,9-13H2,(H,25,26)
InChIKeyLYHXSDPVKYCILH-UHFFFAOYSA-N
XLogP3.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134808611) is 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is O=C(CN1Cc2nc(Nc3ccc(C(F)(F)F)cc3)ccc2OCC1=O)N1CCCC1.
What is the InChIKey of 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is LYHXSDPVKYCILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)14-3-5-15(6-4-14)25-18-8-7-17-16(26-18)11-28(20(30)13-31-17)12-19(29)27-9-1-2-10-27/h3-8H,1-2,9-13H2,(H,25,26).
What are the key properties of 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 434.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-2-pyrrolidin-1-ylethyl)-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134808611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).