benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate

C25H33F2N3O4 — CID 67114719

IUPACbenzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC1C(=O)N2C(CCN3CCC4(CC4)C(F)(F)C3)COCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H33F2N3O4/c1-18-22(31)30-20(7-11-28-12-10-24(8-9-24)25(26,27)17-28)15-33-16-21(30)13-29(18)23(32)34-14-19-5-3-2-4-6-19/h2-6,18,20-21H,7-17H2,1H3
InChIKeyAJYKXLDIIFKUDB-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.13
Rot. Bonds5

About benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate

benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 67114719) has the molecular formula C25H33F2N3O4 and a molecular weight of 477.55 g/mol. Its IUPAC name is benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID67114719
Molecular FormulaC25H33F2N3O4
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Namebenzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC1C(=O)N2C(CCN3CCC4(CC4)C(F)(F)C3)COCC2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H33F2N3O4/c1-18-22(31)30-20(7-11-28-12-10-24(8-9-24)25(26,27)17-28)15-33-16-21(30)13-29(18)23(32)34-14-19-5-3-2-4-6-19/h2-6,18,20-21H,7-17H2,1H3
InChIKeyAJYKXLDIIFKUDB-UHFFFAOYSA-N
XLogP3.13
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

benzyl (3S,6S)-3-(2-hydroxyethyl)-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67092903
benzyl (3S,6S)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67092641
benzyl 2-benzyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 170567015
benzyl 4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080078
benzyl (2S)-4-[(2R)-2-hydroxy-3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67079827
N-(3,4-dichlorophenyl)-4-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 75628384
benzyl (4S,7S)-4-formyl-7-methyl-6-oxo-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazine-8-carboxylate
CID 87265445
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxylate;(2S)-4-(4-hydroxybutyl)-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 157395862
benzyl 2,2-difluoro-5-(4-methylphenyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 176842241
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 67114719) is benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate is CC1C(=O)N2C(CCN3CCC4(CC4)C(F)(F)C3)COCC2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is AJYKXLDIIFKUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O4/c1-18-22(31)30-20(7-11-28-12-10-24(8-9-24)25(26,27)17-28)15-33-16-21(30)13-29(18)23(32)34-14-19-5-3-2-4-6-19/h2-6,18,20-21H,7-17H2,1H3.
What are the key properties of benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate?
benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 67114719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).