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

C21H19Cl2N3O2 — CID 11384486

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2N3O2/c1-13(2)25-11-12-28-20-18(21(25)27)24-26(17-6-4-3-5-16(17)23)19(20)14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyICKXKXNHQRHUMS-UHFFFAOYSA-N
MW416.31 g/mol
LogP5.09
Rot. Bonds3

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

2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 11384486) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
PubChem CID11384486
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2N3O2/c1-13(2)25-11-12-28-20-18(21(25)27)24-26(17-6-4-3-5-16(17)23)19(20)14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyICKXKXNHQRHUMS-UHFFFAOYSA-N
XLogP5.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.09
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-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (CID 11384486) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is CC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is ICKXKXNHQRHUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-13(2)25-11-12-28-20-18(21(25)27)24-26(17-6-4-3-5-16(17)23)19(20)14-7-9-15(22)10-8-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 416.31 g/mol, XLogP of 5.09, 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-propan-2-yl-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 11384486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).