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

C22H19Cl2F2N3O2 — CID 11488131

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H19Cl2F2N3O2/c1-2-22(25,26)13-28-11-12-31-20-18(21(28)30)27-29(17-6-4-3-5-16(17)24)19(20)14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3
InChIKeyLRZXYARISQFUKT-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.73
Rot. Bonds5

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

2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 11488131) has the molecular formula C22H19Cl2F2N3O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
PubChem CID11488131
Molecular FormulaC22H19Cl2F2N3O2
Molecular Weight466.32 g/mol
Exact Mass465.08
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H19Cl2F2N3O2/c1-2-22(25,26)13-28-11-12-31-20-18(21(28)30)27-29(17-6-4-3-5-16(17)24)19(20)14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3
InChIKeyLRZXYARISQFUKT-UHFFFAOYSA-N
XLogP5.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.73
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-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (CID 11488131) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-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-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is CCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is LRZXYARISQFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O2/c1-2-22(25,26)13-28-11-12-31-20-18(21(28)30)27-29(17-6-4-3-5-16(17)24)19(20)14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 466.32 g/mol, XLogP of 5.73, 5 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-difluorobutyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 11488131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).