3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one

C18H23NO3 — CID 59505412

IUPAC3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one
SMILESO=C1CC2(CCC3(CC2)OCCO3)CN1Cc1ccccc1
InChIInChI=1S/C18H23NO3/c20-16-12-17(6-8-18(9-7-17)21-10-11-22-18)14-19(16)13-15-4-2-1-3-5-15/h1-5H,6-14H2
InChIKeyZWBKXQYKYKYBBB-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.72
Rot. Bonds2

About 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one

3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one (PubChem CID 59505412) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one.

Molecular Properties

Compound Name3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one
PubChem CID59505412
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one
SMILESO=C1CC2(CCC3(CC2)OCCO3)CN1Cc1ccccc1
InChIInChI=1S/C18H23NO3/c20-16-12-17(6-8-18(9-7-17)21-10-11-22-18)14-19(16)13-15-4-2-1-3-5-15/h1-5H,6-14H2
InChIKeyZWBKXQYKYKYBBB-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one?
The IUPAC name of 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one (CID 59505412) is 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one.
What is the SMILES notation for 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one?
The canonical SMILES for 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one is O=C1CC2(CCC3(CC2)OCCO3)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one?
The InChIKey is ZWBKXQYKYKYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-16-12-17(6-8-18(9-7-17)21-10-11-22-18)14-19(16)13-15-4-2-1-3-5-15/h1-5H,6-14H2.
What are the key properties of 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one?
3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one has a molecular weight of 301.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9,12-dioxa-3-azadispiro[4.2.48.25]tetradecan-2-one is sourced from PubChem (CID 59505412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).