2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

C20H14Cl2F3N3O2 — CID 11190290

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESO=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F
InChIInChI=1S/C20H14Cl2F3N3O2/c21-13-7-5-12(6-8-13)17-18-16(26-28(17)15-4-2-1-3-14(15)22)19(29)27(9-10-30-18)11-20(23,24)25/h1-8H,9-11H2
InChIKeyKKPYTUCEBYOWNU-UHFFFAOYSA-N
MW456.25 g/mol
LogP5.24
Rot. Bonds3

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 11190290) has the molecular formula C20H14Cl2F3N3O2 and a molecular weight of 456.25 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
PubChem CID11190290
Molecular FormulaC20H14Cl2F3N3O2
Molecular Weight456.25 g/mol
Exact Mass455.04
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESO=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F
InChIInChI=1S/C20H14Cl2F3N3O2/c21-13-7-5-12(6-8-13)17-18-16(26-28(17)15-4-2-1-3-14(15)22)19(29)27(9-10-30-18)11-20(23,24)25/h1-8H,9-11H2
InChIKeyKKPYTUCEBYOWNU-UHFFFAOYSA-N
XLogP5.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (CID 11190290) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is KKPYTUCEBYOWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O2/c21-13-7-5-12(6-8-13)17-18-16(26-28(17)15-4-2-1-3-14(15)22)19(29)27(9-10-30-18)11-20(23,24)25/h1-8H,9-11H2.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 456.25 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2,2-trifluoroethyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 11190290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).