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1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
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ChemBase ID:
120175
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Molecular Formular:
C12H11N3O
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Molecular Mass:
213.23524
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Monoisotopic Mass:
213.09021199
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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
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Cite this record
CBID:120175 http://www.chembase.cn/molecule-120175.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
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IUPAC Traditional name
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1H,2H,3H,4H-[1,4]diazepino[6,5-c]quinolin-5-one
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Synonyms
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3,4-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-5(2H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.548807
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.0842514
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LogD (pH = 7.4)
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1.0502168
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Log P
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1.1564701
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Molar Refractivity
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62.1792 cm3
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Polarizability
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23.86678 Å3
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Polar Surface Area
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54.02 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent