Home > Compound List > Compound details
130049-83-1 molecular structure
click picture or here to close

3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-methoxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

ChemBase ID: 169084
Molecular Formular: C24H29FN4O3
Molecular Mass: 440.5104632
Monoisotopic Mass: 440.22236903
SMILES and InChIs

SMILES:
C1CC(Cn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)OC
Canonical SMILES:
COC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F
InChI:
InChI=1S/C24H29FN4O3/c1-15-19(24(30)29-14-18(31-2)4-6-22(29)26-15)9-12-28-10-7-16(8-11-28)23-20-5-3-17(25)13-21(20)32-27-23/h3,5,13,16,18H,4,6-12,14H2,1-2H3
InChIKey:
DJOZJQFKYPYSCC-UHFFFAOYSA-N

Cite this record

CBID:169084 http://www.chembase.cn/molecule-169084.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-methoxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
IUPAC Traditional name
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-7-methoxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
Synonyms
3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CAS Number
130049-83-1
PubChem SID
162263216
PubChem CID
18353640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F588350 external link Add to cart
PubChem 18353640 external link
Data Source Data ID Price
TRC
F588350 external link Add to cart Please log in.
Data Source Data ID
PubChem 18353640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.86952573  LogD (pH = 7.4) 0.8174005 
Log P 2.195844  Molar Refractivity 120.6619 cm3
Polarizability 46.45348 Å3 Polar Surface Area 71.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F588350 external link
A derivative of Risperidone.

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