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10464-31-0 molecular structure
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2-benzyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

ChemBase ID: 161682
Molecular Formular: C21H17NO
Molecular Mass: 299.36578
Monoisotopic Mass: 299.13101417
SMILES and InChIs

SMILES:
c12CC(=O)c3c(N(c1cccc2)Cc1ccccc1)cccc3
Canonical SMILES:
O=C1Cc2ccccc2N(c2c1cccc2)Cc1ccccc1
InChI:
InChI=1S/C21H17NO/c23-21-14-17-10-4-6-12-19(17)22(15-16-8-2-1-3-9-16)20-13-7-5-11-18(20)21/h1-13H,14-15H2
InChIKey:
HPCYLTILMWPHLP-UHFFFAOYSA-N

Cite this record

CBID:161682 http://www.chembase.cn/molecule-161682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
IUPAC Traditional name
2-benzyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Synonyms
5,10-Dihydro-5-(phenylmethyl)-10H-dibenz[b,f]azepin-10-one,
5-Benzyl-10,11-dihydro-5H-dibenz[b,f]azepin-10-one
5-Benzyl-10-oxo-10,11-dihydro-5H-dibenz[b,f]azepine
CAS Number
10464-31-0
PubChem SID
162255817
PubChem CID
13352932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B285830 external link Add to cart
PubChem 13352932 external link
Data Source Data ID Price
TRC
B285830 external link Add to cart Please log in.
Data Source Data ID
PubChem 13352932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.367863  H Acceptors
H Donor LogD (pH = 5.5) 4.780062 
LogD (pH = 7.4) 4.780062  Log P 4.780062 
Molar Refractivity 93.1202 cm3 Polarizability 35.554325 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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