2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one

C18H13Cl2N3O2 — CID 42617982

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESO=C1NCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2/c19-12-7-5-11(6-8-12)16-17-15(18(24)21-9-10-25-17)22-23(16)14-4-2-1-3-13(14)20/h1-8H,9-10H2,(H,21,24)
InChIKeyMEVYMDOLNBEXMQ-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.97
Rot. Bonds2

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one

2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 42617982) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
PubChem CID42617982
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESO=C1NCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2/c19-12-7-5-11(6-8-12)16-17-15(18(24)21-9-10-25-17)22-23(16)14-4-2-1-3-13(14)20/h1-8H,9-10H2,(H,21,24)
InChIKeyMEVYMDOLNBEXMQ-UHFFFAOYSA-N
XLogP3.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one (CID 42617982) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one is O=C1NCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is MEVYMDOLNBEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c19-12-7-5-11(6-8-12)16-17-15(18(24)21-9-10-25-17)22-23(16)14-4-2-1-3-13(14)20/h1-8H,9-10H2,(H,21,24).
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 374.23 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 42617982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).