Home > Compound List > Compound details
 molecular structure
click picture or here to close

[(2S,6S)-4-[(4-fluoro-3-methoxyphenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

ChemBase ID: 470491
Molecular Formular: C21H24FNO4
Molecular Mass: 373.4179632
Monoisotopic Mass: 373.16893647
SMILES and InChIs

SMILES:
[C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1cc(c(cc1)F)OC)CO
Canonical SMILES:
COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(c(c1)OC)F)CO
InChI:
InChI=1S/C21H24FNO4/c1-25-15-4-5-16-17-10-23(9-14-3-6-18(22)20(7-14)26-2)11-21(17,12-24)13-27-19(16)8-15/h3-8,17,24H,9-13H2,1-2H3/t17-,21-/m1/s1
InChIKey:
QRTYUUXLXFKLST-DYESRHJHSA-N

Cite this record

CBID:470491 http://www.chembase.cn/molecule-470491.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,6S)-4-[(4-fluoro-3-methoxyphenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol
IUPAC Traditional name
[(2S,6S)-4-[(4-fluoro-3-methoxyphenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol
Synonyms
[(3aS*,9bS*)-2-(4-fluoro-3-methoxybenzyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33962900 external link Add to cart
Data Source Data ID Price
ChemBridge
33962900 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.97803  H Acceptors
H Donor LogD (pH = 5.5) -0.2363542 
LogD (pH = 7.4) 1.5224239  Log P 2.1889133 
Molar Refractivity 100.4721 cm3 Polarizability 38.807137 Å3
Polar Surface Area 51.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.5  LOG S -3.05 
Polar Surface Area 51.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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