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132812-72-7 molecular structure
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4-(4-fluorophenyl)-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-one

ChemBase ID: 169172
Molecular Formular: C17H18FNO
Molecular Mass: 271.3293232
Monoisotopic Mass: 271.13724242
SMILES and InChIs

SMILES:
C1CCCc2c(CC1)[nH]c(=O)cc2c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1cc(=O)[nH]c2c1CCCCCC2
InChI:
InChI=1S/C17H18FNO/c18-13-9-7-12(8-10-13)15-11-17(20)19-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2,(H,19,20)
InChIKey:
NHKNCECTTVQJJR-UHFFFAOYSA-N

Cite this record

CBID:169172 http://www.chembase.cn/molecule-169172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-one
IUPAC Traditional name
4-(4-fluorophenyl)-1H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-one
Synonyms
4-(4-Fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2(1H)-one
CAS Number
132812-72-7
PubChem SID
162263304
PubChem CID
15020581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595210 external link Add to cart
PubChem 15020581 external link
Data Source Data ID Price
TRC
F595210 external link Add to cart Please log in.
Data Source Data ID
PubChem 15020581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.71407  H Acceptors
H Donor LogD (pH = 5.5) 3.5133986 
LogD (pH = 7.4) 3.5133803  Log P 3.513399 
Molar Refractivity 79.2646 cm3 Polarizability 29.57005 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F595210 external link
An intermediate of Blonanserin (B595850).

REFERENCES

REFERENCES

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  • • Ridge, D., et al.: J. Med. Chem., 22, 1385 (1979)
  • • Suzuki, K., et al.: Anal. Sci., 18, 1289 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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