3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one

C16H25N3O2 — CID 142374768

IUPAC3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one
SMILESCCCn1nc(CC)c2c1CC1(CCOCC1)CNC2=O
InChIInChI=1S/C16H25N3O2/c1-3-7-19-13-10-16(5-8-21-9-6-16)11-17-15(20)14(13)12(4-2)18-19/h3-11H2,1-2H3,(H,17,20)
InChIKeyMCIYGYTUFWIZAA-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.94
Rot. Bonds3

About 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one

3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one (PubChem CID 142374768) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one.

Molecular Properties

Compound Name3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one
PubChem CID142374768
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one
SMILESCCCn1nc(CC)c2c1CC1(CCOCC1)CNC2=O
InChIInChI=1S/C16H25N3O2/c1-3-7-19-13-10-16(5-8-21-9-6-16)11-17-15(20)14(13)12(4-2)18-19/h3-11H2,1-2H3,(H,17,20)
InChIKeyMCIYGYTUFWIZAA-UHFFFAOYSA-N
XLogP1.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one?
The IUPAC name of 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one (CID 142374768) is 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one.
What is the SMILES notation for 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one?
The canonical SMILES for 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one is CCCn1nc(CC)c2c1CC1(CCOCC1)CNC2=O.
What is the InChIKey of 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one?
The InChIKey is MCIYGYTUFWIZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-7-19-13-10-16(5-8-21-9-6-16)11-17-15(20)14(13)12(4-2)18-19/h3-11H2,1-2H3,(H,17,20).
What are the key properties of 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one?
3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one has a molecular weight of 291.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propylspiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-4-one is sourced from PubChem (CID 142374768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).