Home > Compound List > Compound details
1217710-65-0 molecular structure
click picture or here to close

3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-bis(2H3)methylpropanamine oxide

ChemBase ID: 164809
Molecular Formular: C20H21FN2O2
Molecular Mass: 340.3913432
Monoisotopic Mass: 340.15870614
SMILES and InChIs

SMILES:
c1c(ccc2c1CO[C@]2(c1ccc(cc1)F)CCC[N+]([O-])(C)C)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)CO[C@@]2(CCC[N+](C)(C)[O-])c1ccc(cc1)F
InChI:
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChIKey:
DIOGFDCEWUUSBQ-FQEVSTJZSA-N

Cite this record

CBID:164809 http://www.chembase.cn/molecule-164809.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-bis(2H3)methylpropanamine oxide
IUPAC Traditional name
3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-bis(2H3)methylpropanamine oxide
Synonyms
(S)-1-[3-(Dimethyl-d6-oxidoamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
(S)-1-[3-(Dimethyl-d6-amino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile N1-Oxide
(S)-Citalopram-d6 N-Oxide
CAS Number
1217710-65-0
PubChem SID
162258943
PubChem CID
46781034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C505047 external link Add to cart
PubChem 46781034 external link
Data Source Data ID Price
TRC
C505047 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6365094  LogD (pH = 7.4) 2.6398842 
Log P 2.639929  Molar Refractivity 96.0651 cm3
Polarizability 35.90351 Å3 Polar Surface Area 59.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle