4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one

C13H15N3O2 — CID 79967312

IUPAC4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one
SMILESNC1=NC(=O)N(Cc2ccccc2)C12CCOC2
InChIInChI=1S/C13H15N3O2/c14-11-13(6-7-18-9-13)16(12(17)15-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKeyQZGCGGORXQVMLX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.14
Rot. Bonds2

About 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one

4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one (PubChem CID 79967312) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one
PubChem CID79967312
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one
SMILESNC1=NC(=O)N(Cc2ccccc2)C12CCOC2
InChIInChI=1S/C13H15N3O2/c14-11-13(6-7-18-9-13)16(12(17)15-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKeyQZGCGGORXQVMLX-UHFFFAOYSA-N
XLogP1.14
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one (CID 79967312) is 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one is NC1=NC(=O)N(Cc2ccccc2)C12CCOC2.
What is the InChIKey of 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one?
The InChIKey is QZGCGGORXQVMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-11-13(6-7-18-9-13)16(12(17)15-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17).
What are the key properties of 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one?
4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one has a molecular weight of 245.28 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 79967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).