2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C13H12F2N2O3 — CID 126819006

IUPAC2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESO=C1NCC2(CN(C(=O)Cc3ccc(F)c(F)c3)C2)O1
InChIInChI=1S/C13H12F2N2O3/c14-9-2-1-8(3-10(9)15)4-11(18)17-6-13(7-17)5-16-12(19)20-13/h1-3H,4-7H2,(H,16,19)
InChIKeyAAGNNMCZLJIYNW-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.83
Rot. Bonds2

About 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one

2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 126819006) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID126819006
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESO=C1NCC2(CN(C(=O)Cc3ccc(F)c(F)c3)C2)O1
InChIInChI=1S/C13H12F2N2O3/c14-9-2-1-8(3-10(9)15)4-11(18)17-6-13(7-17)5-16-12(19)20-13/h1-3H,4-7H2,(H,16,19)
InChIKeyAAGNNMCZLJIYNW-UHFFFAOYSA-N
XLogP0.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-9-[2-(3,4-dichlorophenyl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95713114
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
(5S)-9-[2-(1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721951
8-[2-(4-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668791
2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318
8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-(4-fluorophenyl)ethanone
CID 170787296
2-[2-(3,4-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45205435
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 126819006) is 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one is O=C1NCC2(CN(C(=O)Cc3ccc(F)c(F)c3)C2)O1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is AAGNNMCZLJIYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-9-2-1-8(3-10(9)15)4-11(18)17-6-13(7-17)5-16-12(19)20-13/h1-3H,4-7H2,(H,16,19).
What are the key properties of 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 282.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)acetyl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 126819006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).