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162214528 molecular structure
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1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one

ChemBase ID: 120175
Molecular Formular: C12H11N3O
Molecular Mass: 213.23524
Monoisotopic Mass: 213.09021199
SMILES and InChIs

SMILES:
c12c(c3c(nc2)cccc3)NCCNC1=O
Canonical SMILES:
O=C1NCCNc2c1cnc1c2cccc1
InChI:
InChI=1S/C12H11N3O/c16-12-9-7-15-10-4-2-1-3-8(10)11(9)13-5-6-14-12/h1-4,7,13H,5-6H2,(H,14,16)
InChIKey:
WZUYVCKLZXJQNZ-UHFFFAOYSA-N

Cite this record

CBID:120175 http://www.chembase.cn/molecule-120175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
IUPAC Traditional name
1H,2H,3H,4H-[1,4]diazepino[6,5-c]quinolin-5-one
Synonyms
3,4-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-5(2H)-one
PubChem SID
162214528
PubChem CID
50877413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50877413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.548807  H Acceptors
H Donor LogD (pH = 5.5) 0.0842514 
LogD (pH = 7.4) 1.0502168  Log P 1.1564701 
Molar Refractivity 62.1792 cm3 Polarizability 23.86678 Å3
Polar Surface Area 54.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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