2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

C22H27F3N4O5 — CID 143551940

IUPAC2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCNC[C@H]1CN(c2ccc(N3CCON(Cc4ccco4)CC3)c(F)c2)C(=O)O1.O=CC(F)F
InChIInChI=1S/C20H25FN4O4.C2H2F2O/c1-22-12-17-14-25(20(26)29-17)15-4-5-19(18(21)11-15)23-6-7-24(28-10-8-23)13-16-3-2-9-27-16;3-2(4)1-5/h2-5,9,11,17,22H,6-8,10,12-14H2,1H3;1-2H/t17-;/m0./s1
InChIKeyJHPQJHDLZSBFKO-LMOVPXPDSA-N
MW484.48 g/mol
LogP2.67
Rot. Bonds7

About 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (PubChem CID 143551940) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
PubChem CID143551940
Molecular FormulaC22H27F3N4O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCNC[C@H]1CN(c2ccc(N3CCON(Cc4ccco4)CC3)c(F)c2)C(=O)O1.O=CC(F)F
InChIInChI=1S/C20H25FN4O4.C2H2F2O/c1-22-12-17-14-25(20(26)29-17)15-4-5-19(18(21)11-15)23-6-7-24(28-10-8-23)13-16-3-2-9-27-16;3-2(4)1-5/h2-5,9,11,17,22H,6-8,10,12-14H2,1H3;1-2H/t17-;/m0./s1
InChIKeyJHPQJHDLZSBFKO-LMOVPXPDSA-N
XLogP2.67
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[(4-methyl-3,4-dihydropyridin-5-yl)methyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 163490026
acetaldehyde;3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;ethanol
CID 142224197
(5S)-3-[3-fluoro-4-[2-(furan-2-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159562341
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-[(furan-2-ylsulfanylamino)methyl]-1,3-oxazolidin-2-one
CID 87618610
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
(5S)-3-[3-fluoro-4-(2-phenacyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159204149
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10195232
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212
(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-[[(4-methylphenyl)methylamino]methyl]-1,3-oxazolidin-2-one
CID 71623676
(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 89067468
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (CID 143551940) is 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is CNC[C@H]1CN(c2ccc(N3CCON(Cc4ccco4)CC3)c(F)c2)C(=O)O1.O=CC(F)F.
What is the InChIKey of 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The InChIKey is JHPQJHDLZSBFKO-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H25FN4O4.C2H2F2O/c1-22-12-17-14-25(20(26)29-17)15-4-5-19(18(21)11-15)23-6-7-24(28-10-8-23)13-16-3-2-9-27-16;3-2(4)1-5/h2-5,9,11,17,22H,6-8,10,12-14H2,1H3;1-2H/t17-;/m0./s1.
What are the key properties of 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one has a molecular weight of 484.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroacetaldehyde;(5S)-3-[3-fluoro-4-[2-(furan-2-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 143551940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).