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

C21H17Cl2F2N3O2 — CID 11316919

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
InChIKeyFJMQJSUOOGOWBD-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.34
Rot. Bonds4

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

2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 11316919) has the molecular formula C21H17Cl2F2N3O2 and a molecular weight of 452.29 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
PubChem CID11316919
Molecular FormulaC21H17Cl2F2N3O2
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
InChIKeyFJMQJSUOOGOWBD-UHFFFAOYSA-N
XLogP5.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ether-based lactam, 19e
CID 11488131
2H-Pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one,2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-
CID 11190290
Ether-based lactam, 19b
CID 11384486
1-[2-(2-Chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one
CID 12000925
Ether-based lactam, 19a
CID 42617982
N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]cyclohexanecarboxamide
CID 70694867
N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide
CID 70692839
Pyrazole derivative 8
CID 16049863
Pyrazole derivative 7
CID 16717804
Pyrazole derivative 6
CID 16718290
Pyrazole derivative 4
CID 66863165
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
CID 11443095

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one (CID 11316919) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-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-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is CC(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-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is FJMQJSUOOGOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 452.29 g/mol, XLogP of 5.34, 4 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-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 11316919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).