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1258638-31-1 molecular structure
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1'-benzyl-5-fluoro-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

ChemBase ID: 63981
Molecular Formular: C19H19FN2O
Molecular Mass: 310.3653632
Monoisotopic Mass: 310.14814146
SMILES and InChIs

SMILES:
C12(C(=O)Nc3c1cc(cc3)F)CCN(Cc1ccccc1)CC2
Canonical SMILES:
Fc1ccc2c(c1)C1(CCN(CC1)Cc1ccccc1)C(=O)N2
InChI:
InChI=1S/C19H19FN2O/c20-15-6-7-17-16(12-15)19(18(23)21-17)8-10-22(11-9-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,21,23)
InChIKey:
UWBXLXWTUPFQNA-UHFFFAOYSA-N

Cite this record

CBID:63981 http://www.chembase.cn/molecule-63981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1'-benzyl-5-fluoro-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
IUPAC Traditional name
1'-benzyl-5-fluoro-1H-spiro[indole-3,4'-piperidine]-2-one
Synonyms
1'-Benzyl-5-fluoro-spiro[indoline-3,4'-piperidine]-2-one
CAS Number
1258638-31-1
MDL Number
MFCD18433704
PubChem SID
162029720
PubChem CID
66521694

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 66521694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.438285  H Acceptors
H Donor LogD (pH = 5.5) 0.17549981 
LogD (pH = 7.4) 1.8401784  Log P 3.2813296 
Molar Refractivity 90.0143 cm3 Polarizability 33.71993 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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