1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one

C21H29N3O3 — CID 162790517

IUPAC1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(CN(C(=O)c3ccccc3)CC3COCCN32)C1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)19(26)23-14-21(15-23)13-22(11-17-12-27-10-9-24(17)21)18(25)16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyYYHFVETXXWWXHZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.47
Rot. Bonds1

About 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one

1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one (PubChem CID 162790517) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one
PubChem CID162790517
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(CN(C(=O)c3ccccc3)CC3COCCN32)C1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)19(26)23-14-21(15-23)13-22(11-17-12-27-10-9-24(17)21)18(25)16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyYYHFVETXXWWXHZ-UHFFFAOYSA-N
XLogP1.47
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one (CID 162790517) is 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC2(CN(C(=O)c3ccccc3)CC3COCCN32)C1.
What is the InChIKey of 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one?
The InChIKey is YYHFVETXXWWXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2,3)19(26)23-14-21(15-23)13-22(11-17-12-27-10-9-24(17)21)18(25)16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3.
What are the key properties of 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one?
1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one has a molecular weight of 371.48 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzoylspiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-1'-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 162790517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).